Tootfinder

Jetz isses soweit. Hab mir heut allen Ernstes "Das Traumschiff" angesehen.
Brauch wohl nicht mehr sagen.

Aus Anlass ihrer Buchveröffentlichung heute erst entdeckt, der lesenswerte Artikel von @… über die Bundestagsabstimmung über Vergewaltigung in der Ehe 1997 und die Schutzbehauptung von Friedrich Merz:

Das Ende eines „Privi­legs“: Worum es 1997 bei der Abstim­mung über eheliche Verge­wal­ti­gung im Bundestag wirk­lich ging
1997 wurde die eheliche der nichtehelichen Vergewaltigung gleichgestellt. Eine kleine Minderheit von Abgeordneten war dagegen – unter ihnen auch der heutige CDU-Vorsitzende Friedrich Merz.

1/4-Finale in der #ErimaGFL und Relegation im Stream auf SportEuropeTV! Aktuell läuft alles nach Plan im #AmericanFootball

Imagine being the most despicable, immoral child rapist & telling someone that Trump is the worst, most indecent person you know.
Here's a link to Epstein's email: https://jmail.world/thread/HOUSE_OVERSIGHT_031659?email=5662

Die Utopie lebt!
„Deutsche Wohnen & Co enteignen“ will die Berliner Landespolitik zum Aufkauf von Wohnungen zwingen. Dafür hat die Initiative ein Vergesellschaftungsgesetz vorgelegt.
@…
#dwenteignen

Gesetz von Deutsche Wohnen enteignen: Die Utopie lebt!
„Deutsche Wohnen & Co enteignen“ will die Berliner Landespolitik zum Aufkauf von Wohnungen zwingen. Dafür hat die Initiative ein Vergesellschaftungsgesetz vorgelegt.

@… someone (I think Oro?) messaged me telling me they've "dealt" with the situation... I checked the server again and she was still there...
I'm sorry

FPF Submits Comments to Inform Colorado Minor Privacy Protections Rulemaking Process
https://fpf.org/blog/fpf-submits-comments-to-inform-colorado-minor-privacy-protections-rulemaking-process/

It's so mad to me that there is now an actual military AI drone company that named itself "STARK".
https://www.gov.uk/government/news/100-new-jobs-created-as-drone-factory-opens-in-swindon

100 new jobs created as drone factory opens in Swindon
Factory will build next-generation uncrewed systems and loitering munitions.

aktuelles #Wetter #Behrendorf #Wische 25-09-2025 17:40
Temperatur: (min: 7,5C) 14,7C (max: 17,4C)
Feuchte: 55%
Luftdruck: 1025,4 hPa (gleichbleibend)
Windrichtung: 281 Grad
Win…

"the Fedora Council has approved the latest version of the AI-Assisted Contributions policy formally".
Whoever contributes the code is required to be fully transparent on what AI tool has been used for it.
https://www.gamingonlinux.co…

Fedora Linux project agrees to allow AI-assisted contributions with a new policy
AI generation, it's everywhere! And now it's going to be formally accepted into Fedora Linux, as per the latest approved change with a new policy.

I found them! Approximately 300 of them.
I haven't seen the full collection in almost ten years. Moving, kittens, small children… there have been several reasons as to why I couldn't have them all up, but now our cats are adults and wise, and we have no toddlers. It's safe to bring them all out again.
The joy! #tomtar

WPP rolls out WPP Open Pro, a self-serve version of WPP Open, its AI-powered marketing platform that helps marketers build campaigns and develop creative assets (Kendra Barnett/Adweek)
https://www.adweek.com/agencies/wpp-launch…

WPP Launches a Self-Serve Version of Its AI Platform To Court Small Biz Dollars
British advertising titan WPP is rolling out a self-serve version of WPP Open, its AI marketing platform. 

I really like the William's white nose livery for the #USGP

festiverse.de --> v4.4.7
#update #Mastodon

Amazon-backed nuclear reactor developer X-energy raised $700M led by Jane Street, taking its total funding to $1.4B, to build 150 SMRs in the US and the UK (Jamie Smyth/Financial Times)
https://www.ft.com/content/59d9b7d5-e34b-4131-b80f-815208a2d4cc

I managed to capture this "nerd moment" earlier this month showing digits 1 through 8 on the clock. 🤓 🕛
I tried again on Oct. 11th to capture 1 through 11 but the temperature reading is too sensitive. Not giving up though. 🤞
#nerd #moments #clock

Atomistic Structure of Transient Switching States in Ferroelectric AlScN
Jiawei Huang, Jinyang Li, Xinyue Guo, Tongqi Wen, David J. Srolovitz, Zhen Chen, Zuhuang Chen, Shi Liu
https://arxiv.org/abs/2508.18241

Atomistic Structure of Transient Switching States in Ferroelectric AlScN
We resolve the microscopic mechanism of polarization switching in wurtzite ferroelectric AlScN by integrating advanced thin-film fabrication, ferroelectric switching dynamics characterizations, high-resolution scanning transmission electron microscopy (STEM), and large-scale molecular dynamics simulations enabled by a deep neural network-based interatomic potential. Contrary to earlier interpretations proposing a transient nonpolar intermediate phase, we demonstrate that the broad transitional …

@… :neocat_3c:

Leckerstes Mittagessen, wer sagt denn, Rotwein passt „nur“ zu rotem Fleisch!

@… mitigationaholic (!)

Ausflug nach Frankfurt und jetzt noch #unicornsfootball in der #ErimaGFL im Büro anschauen. #AmericanFootball

Investigating the Electrical Transport Properties and Electronic Structure of Zr2CuSb3
Eoghan Downey, Soumya S. Bhat, Shane Smolenski, Ruiqi Tang, Carly Mistick, Aaron Bostwick, Chris Jozwiak, Eli Rotenberg, Demet Usanmaz, Na Hyun Jo
https://arxiv.org/abs/2508.18135

Investigating the Electrical Transport Properties and Electronic Structure of Zr2CuSb3
The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty of isolating this structure from any significant out-of-plane bonding while maintaining structural integrity. Here, single crystals of Zr2CuSb3, a potential candidate for the checkerboard lattice, were synthesized using the solution (self-flux) method, and t…

@… will do :headpat:

LOL of course DHH is using Hyprland for Basecamp's Arch-based distro

#Playoffs in der #ErimaGFL Wohooo Let´s GO. #AmericanFootball

Evaluating Moment Tensor Potential in Ag-Cu Alloy: Accuracy, Transferability, and Phase Diagram Fidelity
Mashroor S. Nitol, Marco J. Echeverr\'ia Iriarte, Doyl E. Dickel, Saryu J. Fensin
https://arxiv.org/abs/2508.18129

Evaluating Moment Tensor Potential in Ag-Cu Alloy: Accuracy, Transferability, and Phase Diagram Fidelity
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial configurations derived from density functional theory (DFT) calculations. Benchmarking against experiment and DFT data demonstrated significant improvements over the widely used classical Embedded Atom Method (EAM) potential, particularly in predicting defect e…

LOL of course DHH is using Hyprland for Basecamp's Arch-based distro

Symmetry-induced magnetism in fullerene monolayers
Jiaqi Wu, Leonard Werner Pingen, Bo Peng
https://arxiv.org/abs/2508.18125 https://arxiv.org/pdf/2508.181…

Symmetry-induced magnetism in fullerene monolayers
Using molecular orbital theory, we introduce magnetism in pure-carbon, charge-neutral fullerene monolayers which are otherwise non-magnetic. By controlling either molecular or lattice symmetry, we can realise highly-tuneable magnetic fullerene monolayers. We demonstrate a general design principle based on group theory analysis and explain the origin of magnetism using two representative systems with $S_4$ and $C_3$ molecular symmetries. Moreover, for building blocks that lack appropriate molecu…

Novel diamagnetic garnet-type substrate single crystals for ultralow-damping yttrium iron garnet Y3Fe5O12 films at cryogenic temperatures
C. Guguschev, C. Dubs, R. Blukis, O. Surzhenko, M. Br\"utzam, R. Koc, C. Rhode, K. Berger, C. Richter, C. Berryman, R. O. Serha, A. V. Chumak
https://arxiv.org/abs/2508.18101

Novel diamagnetic garnet-type substrate single crystals for ultralow-damping yttrium iron garnet Y3Fe5O12 films at cryogenic temperatures
Y3Sc2Ga3O12-Y3Sc2Al3O12 and Y3Sc2Ga3O12-Y3Al5O12 (YSGAG) solid solution single crystals with diameters up to 30 mm and total lengths up to about 100 mm were grown by the conventional Czochralski technique. Rocking curve measurements on polished sections revealed typical FWHM values of about 22 arcsec, which is indicative of relatively high structural quality for a solid-solution crystal. The grown substrate crystals are nearly lattice-matched with Y3Fe5O12 (YIG) to allow epitaxial growth of hig…

Polarization- and time-resolved nonlinear multi-photon spectroscopy for confocal microscopy of semiconductor nanostructures
Nikita V. Siverin, Andreas Farenbruch, Dmitri R. Yakovlev, Daniel J. Gillard, Xuerong Hu, Alexander I. Tartakovskii, Manfred Bayer
https://arxiv.org/abs/2508.18026

Polarization- and time-resolved nonlinear multi-photon spectroscopy for confocal microscopy of semiconductor nanostructures
We present a versatile confocal microscopy setup for optical second harmonic generation (SHG) and multi-photon spectroscopy that enables polarization-resolved studies of semiconductor bulk crystals and low-dimensional structures. The system offers full polarization control in both excitation and detection, spatial scanning with micrometer resolution, and spectrally tunable excitation over a broad energy range from 0.5 to 4.0 eV, using femtosecond and picosecond laser pulses. Samples are mounted…

Highly anisotropic 1D materials supported in exfoliable 2D coordination polymers with optical anisotropy switching via twist-engineering
Eleni C. Mazarakioti, Carla Boix-Constant, Iv\'an G\'omez-Mu\~noz, Diego L\'opez-Alcal\'a, Sergio Revuelta, Marco Ballabio, Vasileios Balos, Jos\'e J. Baldov\'i, Enrique C\'anovas, Josep Canet-Ferrer, Guillermo M\'inguez Espallargas, Samuel Ma\~nas-Valero, Eugenio Coronado

Highly anisotropic 1D materials supported in exfoliable 2D coordination polymers with optical anisotropy switching via twist-engineering
Van der Waals (vdW) materials provide a platform to study and control the physical properties of low-dimensional materials. While strategies developed for two-dimensional (2D) crystals are not directly transferable to one-dimensional (1D) systems, we can benefit from them by creating layers formed by interconnected chains. Here, we develop a molecular strategy to illustrate this concept consisting of assembling 1D materials in 2D metal-organic frameworks (MOFs). Crystals of [FeX(pzX)(bpy)] (X =…

Crystalline-to-Crystalline Phase Transition between Germanium Selenide Polymorphs with High Resistance Contrast
Joonho Kim, Kihyun Lee, Joong-Eon Jung, Han Joo Lee, Seongil Im, Kwanpyo Kim
https://arxiv.org/abs/2508.17997

Crystalline-to-Crystalline Phase Transition between Germanium Selenide Polymorphs with High Resistance Contrast
Understanding phase transitions between crystalline phases of a material is crucial for both fundamental research and potential applications such as phase-change memory. In this study, we investigate the phase transition between GeSe crystalline polymorphs induced by either global annealing at moderate temperatures or localized laser-induced heating. The highly conductive gamma-GeSe transforms into semiconducting, single-crystalline alpha-GeSe while preserving a well-aligned crystal orientation…

Ab initio study of anomalous temperature dependence of resistivity in V-Al alloys
Gabor Csire, Oleg E. Peil
https://arxiv.org/abs/2508.17977 https://arxiv.…

Ab initio study of anomalous temperature dependence of resistivity in V-Al alloys
V$_{1-x}$Al$_x$ is a representative example of highly resistive metallic alloys exhibiting a crossover to a negative temperature coefficient of resistivity (TCR), known as the Mooij correlation. Despite numerous proposals to explain this anomalous behavior,none have provided a satisfactory quantitative explanation thus far. In this work, we calculate the electrical conductivity using an ab initio methodology that combines the Kubo-Greenwood formalism with the coherent potential approximation (C…

Role of interlayer shear phonons on the lattice symmetry switch in a transition-metal dichalcogenide
Mizuki Akei, Takumi Fukuda, Yu Mizukoshi, Kazuhiro Kikuchi, Muneaki Hase
https://arxiv.org/abs/2508.17939

Role of interlayer shear phonons on the lattice symmetry switch in a transition-metal dichalcogenide
Coherent phonon control using ultrashort pulse trains is the key to realizing structural phase transitions in solids by non-thermal pathways. By combining double-pulse excitation and time-resolved second harmonic generation techniques under high-density electronic excitation in a 2D layered material, WTe$_{2}$, we demonstrate that the lattice symmetry switching from the Weyl semimetallic T$_{d}$ to the semimetallic 1T$^{\prime}$ phases is independent of the amplitude of the coherent interlayer …

Graph atomic cluster expansion for foundational machine learning interatomic potentials
Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
https://arxiv.org/abs/2508.17936 https://

Graph atomic cluster expansion for foundational machine learning interatomic potentials
Foundational machine learning interatomic potentials that can accurately and efficiently model a vast range of materials are critical for accelerating atomistic discovery. We introduce universal potentials based on the graph atomic cluster expansion (GRACE) framework, trained on several of the largest available materials datasets. Through comprehensive benchmarks, we demonstrate that the GRACE models establish a new Pareto front for accuracy versus efficiency among foundational interatomic pote…

Wurtzite MnSe as a barrier for CdSe quantum wells with built-in electric field
M. J. Grzybowski, W. Pacuski, J. Suffczy\'nski
https://arxiv.org/abs/2508.17899 https://

Wurtzite MnSe as a barrier for CdSe quantum wells with built-in electric field
Altermagnetic materials have attracted a lot of attention recently due to the numerous effects, which have an application potential and occur due to the spin-split band structure coexisting with the compensated magnetic order. Incorporation of such intriguing compounds into low-dimensional structures represents an important avenue towards exploiting and enhancing their functionalities. Prominent examples of this group are semiconductors well suited to the band-gap engineering strategies. Here, …

General Learning of the Electric Response of Inorganic Materials
Bradley A. A. Martin, Alex M. Ganose, Venkat Kapil, Keith T. Butler
https://arxiv.org/abs/2508.17870 https://

General Learning of the Electric Response of Inorganic Materials
We present MACE-Field, a field-aware $O(3)$-equivariant interatomic potential that provides a compact, derivative-consistent route to dielectric properties (such as polarisation $\mathbf P$, Born effective charges $Z^*$ and polarisability $\boldsymbolα$) and finite-field simulations across chemistry for inorganic solids. A uniform electric field is injected within each message-passing layer via a Clebsch-Gordan tensor-product which couples the field to latent spherical-tensor features, and per…

Symmetry Classification of Altermagnetism and Emergence of Type-IV Magnetism in Two Dimensions
Mu Tian, Chaoxi Cui, Zeying Zhang, Jingyi Duan, Wanxiang Feng, Run-Wu Zhang
https://arxiv.org/abs/2508.17864

Symmetry Classification of Altermagnetism and Emergence of Type-IV Magnetism in Two Dimensions
Two-dimensional (2D) magnetism, particularly 2D altermagnetism (AM), has attracted considerable interest due to its exceptional physical properties and broad application potential. However, the classification of AM undergoes a fundamental paradigm shift when transitioning from three-dimensional (3D) to 2D symmetry-enforced fully compensated collinear magnetism$-$a shift that has remained largely overlooked. Here, by extending unconventional magnetism to 2D collinear systems, we identify the sym…

Theory of tunnel magnetoresistance in magnetic tunnel junctions with hexagonal boron nitride barriers: mechanism and application to ferromagnetic alloy electrodes
Ivan Kurniawan, Keisuke Masuda, Yoshio Miura
https://arxiv.org/abs/2508.17818

Theory of tunnel magnetoresistance in magnetic tunnel junctions with hexagonal boron nitride barriers: mechanism and application to ferromagnetic alloy electrodes
Hexagonal boron nitride ($h$-BN), with its strong in-plane bonding and good lattice match to hcp and fcc metals, offers a promising alternative barrier material for magnetic tunnel junctions (MTJs). Here, we investigate spin-dependent transport in hcp-Co$_{1-x}$Ni$_{x}$$/$$h$-BN$/$hcp-Co$_{1-x}$Ni$_{x}$(0001) MTJs with physisorption-type interfaces using first-principles calculations. We find that a high TMR ratio arises from the resonant tunneling of the down-spin surface states of the hcp-Co$…

X-ray magnetic circular dichroism originating from the $T_{z}$ term in collinear altermagnets under trigonal crystal field
Norimasa Sasabe, Yuta Ishii, Yuichi Yamasaki
https://arxiv.org/abs/2508.17801 …

X-ray magnetic circular dichroism originating from the $T_{z}$ term in collinear altermagnets under trigonal crystal field
We investigate the microscopic origin and spectral features of X-ray magnetic circular dichroism (XMCD) in collinear antiferromagnets with trigonal crystal fields, using $α$-MnTe as a prototypical example. Although such systems exhibit zero net magnetization, we demonstrate that XMCD can emerge from the anisotropic magnetic dipole operator $T_{z}$, arising from quadrupolar spin distributions. By constructing a complete multipole basis and analyzing the symmetry conditions under trigonal distor…

Universal Machine Learning Potentials under Pressure
Antoine Loew, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques
https://arxiv.org/abs/2508.17792 https://

Universal Machine Learning Potentials under Pressure
Universal machine learning interatomic potentials (uMLIPs) represent arguably the most successful application of machine learning to materials science, demonstrating remarkable performance across diverse applications. However, critical blind spots in their reliability persist. Here, we address one such significant gap by systematically investigating the accuracy of uMLIPs under extreme pressure conditions from 0 to 150 GPa. Our benchmark reveals that while these models excel at standard pressur…

Twist-angle transferable continuum model and second flat Chern band in twisted MoTe2 and WSe2
Xiao-Wei Zhang, Kaijie Yang, Chong Wang, Xiaoyu Liu, Ting Cao, Di Xiao
https://arxiv.org/abs/2508.17673

Twist-angle transferable continuum model and second flat Chern band in twisted MoTe2 and WSe2
We develop a twist-angle transferable continuum model for twisted transition metal dichalcogenide (tTMD) homobilayers, using tMoTe2 and tWSe2 as examples. All model parameters are extracted from density functional theory (DFT) calculations at a single twist angle (3.89°) and monolayer data. Our model captures both lattice relaxation effects and the long-range behavior of piezoelectric and ferroelectric potentials. Leveraging lattice relaxations obtained via machine learning force fields (MLFFs…

Experimental demonstration of two distinct pathways of trion generation in monolayer MoS2
Faiha Mujeeb, Arkaprava Chowdhury, Anindya Datta, Subhabrata Dhar
https://arxiv.org/abs/2508.17584

Experimental demonstration of two distinct pathways of trion generation in monolayer MoS2
Excitation power and energy dependent photoluminescence (PL) and transient absorption spectroscopy (TAS) studies are carried out on chemical vapour deposition (CVD) grown 1L-MoS2 films to understand the process of trion formation. The study shows that the excitation with sufficiently low photon energy results in the creation of trions directly in the K/K' valleys through photon absorption followed by phonon scattering events. On the other hand, excitation energy sufficiently larger than the ban…

Learning Reaction-Diffusion Kinetics from Mechanical Information
Royal C. Ihuaenyi, Hongbo Zhao, Ruqing Fang, Ruobing Bai, Martin Z. Bazant, Juner Zhu
https://arxiv.org/abs/2508.17523

Learning Reaction-Diffusion Kinetics from Mechanical Information
A central challenge in materials science is characterizing chemical processes that are elusive to direct measurement, particularly in functional materials operating under realistic conditions. Here, we demonstrate that mechanical strain fields contain sufficient information to reconstruct hidden chemical kinetics in coupled chemomechanical systems. Our partial differential equation-constrained learning framework decodes concentration-dependent diffusion kinetics, thermodynamic driving forces, a…

High-Throughput Screening of 2D Photocatalyst Heterostructures with Suppressed Electron-Hole Recombination for Solar Water Splitting
Shivanand Yadav, Jainandan Kumar Modi, Raihan Ahammed, B. S. Bhadoria, Yogesh S. Chauhan, Amit Agarwal, Somnath Bhowmick
https://arxiv.org/abs/2508.17483

High-Throughput Screening of 2D Photocatalyst Heterostructures with Suppressed Electron-Hole Recombination for Solar Water Splitting
Efficient and scalable photocatalysts for solar water splitting remain a critical challenge in renewable energy research. The work presents a high-throughput first-principles discovery of two-dimensional (2D) type-II van der Waals heterostructures (vdWHs) optimized for visible-light-driven photocatalytic water splitting. We screened 482 heterostructures constructed from 60 experimentally realizable 2D monolayers and identified 148 stable type-II vdWHs with spatially separated valence and conduc…

Spin-Orbit Driven Topological Phases in Kagome Materials
Chi WU, Tiantian Zhang
https://arxiv.org/abs/2508.17454 https://arxiv.org/pdf/2508.17454

Spin-Orbit Driven Topological Phases in Kagome Materials
Kagome materials have garnered substantial attention owing to their diverse physical phenomena, yet canonical systems such as the AV$_3$Sb$_5$ family exhibit poor $Z_{2}$-type topological properties, spurring an urgent quest for kagome platforms hosting ideal topological states. Recently, Zhou et al. proposed the kagome-type IAMX family, which exhibits distinctive ideal topological states; however, their analysis is primarily restricted to the spinless approximation. In this work, we model rela…

Pulsed laser synthesis of mesoporous metal chalcogenide thin films
Dorien E. Carpenter, Zahra Nasiri, Nithesh R. Palagiri, Kamron L. Strickland, Sumner B. Harris, David B. Geohegan, Renato P. Camata
https://arxiv.org/abs/2508.17443

Pulsed laser synthesis of mesoporous metal chalcogenide thin films
Mesoporous films of the metal chalcogenide $β$-FeSe were grown on MgO substrates by KrF pulsed laser deposition (PLD) in an argon background. At 100 mTorr, gated intensified charge-coupled device imaging and ion probe measurements showed that the plasma plume responsible for crystal growth initially comprised three components, with distinct expansion velocities. Plume interactions with the substrate heater and ablation target gave rise to complex dynamics, including collisions between the char…

Strong Enhancement of Spin-Orbit Torques and Perpendicular Magnetic Anisotropy in [Pt0.75Ti0.25/Co-Ni multilayer/Ta]n Superlattices
Xiaomiao Yin, Zhengxiao Li, Jun Kang, Changmin Xiong, Lijun Zhu
https://arxiv.org/abs/2508.17328

Strong Enhancement of Spin-Orbit Torques and Perpendicular Magnetic Anisotropy in [Pt0.75Ti0.25/Co-Ni multilayer/Ta]n Superlattices
We report the development of the [Pt0.75Ti0.25/Co-Ni multilayer/Ta]n superlattice with strong spin-orbit torque, large perpendicular magnetic anisotropy, and low switching current density. We demonstrate that the efficiency of the spin-orbit torque increases linearly with the repetition number n, which is in good agreement with the spin Hall effect of the Pt0.75Ti0.25 being the only source of the spin-orbit torque. Meanwhile, the perpendicular magnetic anisotropy field is also enhanced by more …

Cooperative Suppression Strategy for Dual Thermal Transport Channels in Crystalline Materials
Yu Wu, Ying Chen, Shuming Zeng, Hao Zhang, Liujiang Zhou, Chenhan Liu, Su-Huai Wei
https://arxiv.org/abs/2508.17318

Cooperative Suppression Strategy for Dual Thermal Transport Channels in Crystalline Materials
We propose a novel design principle for achieving ultralow thermal conductivity in crystalline materials via a "heavy-light and soft-stiff" structural motif. By combining heavy and light atomic species with soft and stiff bonding networks, both particle-like ($κ_p$) and wave-like ($κ_c$) phonon transport channels are concurrently suppressed. First-principles calculations show that this architecture induces a hierarchical phonon spectrum: soft-bonded heavy atoms generate dense low-frequency mo…

Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi$_4$I$_4$
Wenjie Hu, Jiayi Gong, Yuhui Qiu, Lexian Yang, Jin-Jian Zhou, Yugui Yao
https://arxiv.org/abs/2508.17268

Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi$_4$I$_4$
Quasi-one-dimensional bismuth halides offer an exceptional platform for exploring diverse topological phases, yet the nature of the room-temperature topological phase transition in Bi$_4$I$_4$ remains unresolved. While theory predicts the high-temperature $β$-phase to be a strong topological insulator (TI), experiments observe a weak TI. Here we resolve this discrepancy by revealing the critical but previously overlooked role of electron-phonon coupling in driving the topological phase transit…

Metal-Free Room-Temperature Ferromagnetism
Hongde Yu, Thomas Heine
https://arxiv.org/abs/2508.17264 https://arxiv.org/pdf/2508.17264

Metal-Free Room-Temperature Ferromagnetism
Achieving robust room-temperature ferromagnetism in purely organic 2D crystals remains a fundamental challenge, primarily due to antiferromagnetic (AFM) coupling mediated by π-electron superexchange. Here, we present a mix-topology design strategy to induce strong ferromagnetic (FM) coupling in metal-free 2D systems. By covalently connecting radical polyaromatic hydrocarbon monomers (also referred to as nanographenes) with distinct sublattice topologies, this approach rationally breaks inversi…

Functional theory of the occupied spectral density
Andrea Ferretti, Nicola Marzari
https://arxiv.org/abs/2508.17245 https://arxiv.org/pdf/2508.17245…

Functional theory of the occupied spectral density
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $ρ(\mathbf{r},ω)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove a one-to-one correspondence between a $ρ(\mathbf{r},ω)$ and the local dynamical external potential $v_{\text{ext}}(\mathbf{r},ω)$ that embeds the interacting electrons into an open quantum system. Then, we use the Klein functional to ($i$) define a universal fu…

Tunable Valley Polarization and Anomalous Hall Effect in Ferrovalley NbX2 and TaX2 (X = S, Se, Te): A First-Principles Study
Samiul Islam, Sharif Mohammad Mominuzzaman, Ahmed Zubair
https://arxiv.org/abs/2508.17240

Tunable Valley Polarization and Anomalous Hall Effect in Ferrovalley NbX2 and TaX2 (X = S, Se, Te): A First-Principles Study
Two-dimensional transition metal dichalcogenides lack inversion symmetry and have broken time-reversal symmetry due to the honeycomb structure and intrinsic ferromagnetism, which leads to their valley polarization. Here, we explored the electronic and magnetic properties of the novel ferrovalley materials 1H-NbS2, 1H-NbSe2, 1H-NbTe2, 1H-TaS2, 1H-TaSe2, and 1H-TaTe2 using first-principles calculations based on density functional theory. The materials are dynamically stable bipolar magnetic semic…

Molecular augmented dynamics: Generating experimentally consistent atomistic structures by design
Tigany Zarrouk, Miguel A. Caro
https://arxiv.org/abs/2508.17132 https://…

Molecular augmented dynamics: Generating experimentally consistent atomistic structures by design
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an experimental match. This process is inefficient and offers no guarantee of success. We present a method based on modified molecular dynamics, that we call molecular augmented dynamics (MAD), which identifies structures that simultaneously match multiple experimenta…

Segregation-driven cross-slip mechanism of shockley partials in the gamma prime phase of CoNi-based superalloys
Zhida Liang, Fengxian Liu, Xin Liu, Yang Li, Yinan Cui, Florian Pyczak
https://arxiv.org/abs/2508.17085

Segregation-driven cross-slip mechanism of shockley partials in the gamma prime phase of CoNi-based superalloys
In general, the cross-slip of superdislocations (a/2<011>) from {111} planes to {001} planes has been frequently observed in superalloys, accompanied by the formation of an antiphase boundary (APB) and driven by thermal activation. However, no prior studies have evidenced the occurrence of Shockley partial dislocation (a/6<112>) cross-slip within the gamma prime phase of superalloys. In this work, we present a newly observed cross-slip phenomenon: the Shockley partial dislocations cross-slip fr…

Phonon anharmonicity-driven charge density wave transition and ultrafast dynamics in 1T-TaS2/TaSe2
Wenqian Tu, Run Lv, Dingfu Shao, Yuping Sun, Wenjian Lu
https://arxiv.org/abs/2508.16940

Phonon anharmonicity-driven charge density wave transition and ultrafast dynamics in 1T-TaS2/TaSe2
Charge density wave (CDW), a symmetry-breaking collective phenomenon in condensed matter systems, exhibits periodic modulations of electron density coupled with lattice distortions, where the lattice plays a critical role via electron-phonon coupling. In transition metal dichalcogenides (TMDs) 1T-TaS2/TaSe2, experiments reveal rich temperature- and pressure-dependent CDW phase behaviors, along with metastable CDW states induced by ultrafast optical excitation. Nevertheless, the underlying mecha…

Identifying the magnetic genes in fully- and partially-ordered V$_2$$X$Al ($X$ = Cr, Mn, Fe, Co, Ni) Heusler alloys
Zhenyang Xie, Yuntao Wu, Jitong Song, Yuanji Xu, Fuyang Tian
https://arxiv.org/abs/2508.16900

Identifying the magnetic genes in fully- and partially-ordered V$_2$$X$Al ($X$ = Cr, Mn, Fe, Co, Ni) Heusler alloys
Multicomponent Heusler alloys exhibit various magnetic properties arising from their diverse atomic compositions and crystal structures. Identifying the general physical principles that govern these behaviors is essential for advancing their potential in spintronic applications. In this work, we combine density functional theory with atomistic Monte Carlo simulations to investigate the magnetic ground states, finite-temperature magnetic transitions, and electronic structures of fully-ordered $L…

On the Relationship and Distinction Between Atomic Density and Coordination Number in Describing Grain Boundaries
Reza Darvishi Kamachali, Theophilus Wallis
https://arxiv.org/abs/2508.16808

On the Relationship and Distinction Between Atomic Density and Coordination Number in Describing Grain Boundaries
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively shape defect properties. We analyze excess free volume, energy, and entropy for a large set of BCC-Fe grain boundaries relaxed by molecular statics and demonstrate that an atomic-density field, as a systematically coarse-grained field variable, provides a more …

Molecular Tools for Non-Planar Surface Chemistry
Taleana Huff, Brandon Blue, Terry McCallum, Mathieu Morin, Damian G. Allis, Rafik Addou, Jeremy Barton, Adam Bottomley, Doreen Cheng, Nina M. \'Culum, Michael Drew, Tyler Enright, Alan T. K. Godfrey, Ryan Groome, Aru J. Hill, Alex Inayeh, Matthew R. Kennedy, Robert J. Kirby, Mykhaylo Krykunov, Sam Lilak, Hadiya Ma, Cameron J. Mackie, Oliver MacLean, Jonathan Myall, Ryan Plumadore, Adam Powell, Henry Rodriguez, Luis Sandoval, Marc Sav…

Molecular Tools for Non-Planar Surface Chemistry
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions post-molecular-attachment. Here, we enable subsequent reactions on Si(100) through selectively adsorbing 3D, silicon-specific "molecular tools". Following an activation step, the molecules present an out-of-plane radical that can function both to donate or accept molecular fragments,…

Enhanced Performance of FeFET Gate Stack via Heterogeneously co-doped Ferroelectric HfO$_2$ Films
Shouzhuo Yang, David Lehninger, Peter Reinig, Fred Sch\"one, Raik Hoffmann, Konrad Seidel, Maximilian Lederer, Gerald Gerlach
https://arxiv.org/abs/2508.16768

Enhanced Performance of FeFET Gate Stack via Heterogeneously co-doped Ferroelectric HfO$_2$ Films
In this work, we explore the impact of spatially controlled Zr and Al heterogeneous co-doping in HfO$_2$ thin films tailored for metal-ferroelectric-insulator-semiconductor (MFIS) gate stacks of ferroelectric field effect transistors (FeFETs). By precisely modulating the vertical arrangement of Zr and Al dopants during atomic layer deposition, we introduce deliberate compositional gradients that affect crystallization dynamics during subsequent annealing. This strategy enables us to systematica…

Spontaneous spiral patterns etched on Germanium
Yilin Wong, Giovanni Zocchi
https://arxiv.org/abs/2508.16764 https://arxiv.org/pdf/2508.16764

Spontaneous spiral patterns etched on Germanium
Thin metal film on Germanium, in the presence of water, results in a remarkable pattern forming system. Here we present an analysis of spirals spontaneously etched on the Ge surface. We obtain measurements of the growth dynamics of the spirals and measurements of the local strain field in the metal film. Both indicate that the near geometric order of the pattern originates from the unique far field of a singularity - a crystal defect. The measured engraving profile is found in quantitative agre…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Modeling metamaterials by second-order rate-type constitutive relations between only the macrosco...
V\'it Pr\r{u}\v{s}a, Casey Rodriguez, Ladislav Trnka, Martin Ve…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Fabrication of self-powered photodetector materials based on Ni-doped ZnO/p-Si heterojunctions
Eka Nurfani, Aldi Saputra, Novalia Pertiwi, Muhamad F. Arif

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Dynamical correlation effects in twisted bilayer graphene under strain and lattice relaxation
Crippa, Rai, C\u{a}lug\u{a}ru, Hu, Herzog-Arbeitman, Bernevig, Valent\&…

4D-QENS Analysis of Correlated Ionic Conduction in SrCl$_2$
Jared Coles, Omar Chmaissem, Matthew Krogstad, Daniel M. Pajerowski, Feng Ye, Duck Young Chung, Mercouri G. Kanatzidis, Stephan Rosenkranz, Raymond Osborn
https://arxiv.org/abs/2509.20312

4D-QENS Analysis of Correlated Ionic Conduction in SrCl$_2$
Methods of elucidating the mechanisms of fast-ion conduction in solid-state materials are pivotal for advancements in energy technologies such as batteries, fuel cells, sensors, and supercapacitors. In this study, we examine the ionic conduction pathways in single crystal SrCl$_2$, which is a fast-ion conductor above 900~K, using four-dimensional Quasi-Elastic Neutron Scattering (4D-QENS). We explore both coherent and incoherent neutron scattering at temperatures above the transition temperatur…

AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
Federico Orlando (Physics Department - Politecnico di Milano, Milan, Italy, Consiglio Nazionale delle Ricerche CNR-SPIN, c/o Universit\`a degli Studi "G. D'Annunzio", Chieti, Italy), Andrea Droghetti (Department of Molecular Sciences and Nanosystems, Ca' Foscari University of Venice, Venice, Italy, Consiglio Nazionale delle Ricerche CNR-SPIN, c/o Universit\`a degli Studi "G. D'Annunzio&quo…

AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
Two-dimensional (2D) magnets host a wide range of exotic magnetic textures, whose low-energy excitations and finite-temperature properties are typically described by effective spin models based on Heisenberg-like Hamiltonians. A key challenge in this framework is the reliable determination, from ab initio calculations, of exchange parameters and their anisotropic components, crucial for stabilising long-range order. Among the different strategies proposed for this task, the energy-mapping metho…

A follow-up on the sulphur atom popping model for MoS$_2$ memristor
Sanchali Mitra, Santanu Mahapatra
https://arxiv.org/abs/2509.20179 https://arxiv.org/pd…

A follow-up on the sulphur atom popping model for MoS$_2$ memristor
The mechanism of resistive switching in two-dimensional (2D) semiconductor-based memristors is intriguing, and our conventional knowledge of bulk-oxide based memristors does not apply to these devices. Experimental data indicate that the genesis of resistive switching may be intrinsic to the 2D semiconducting active layer, as well as resulting from the movement of electrode atoms. Employing reactive-force field (ReaxFF) molecular dynamics simulations, we introduced the "sulphur atom popping mod…

Massive Discovery of Low-Dimensional Materials from Universal Computational Strategy
Mohammad Bagheri, Ethan Berger, Hannu-Pekka Komsa, Pekka Koskinen
https://arxiv.org/abs/2509.20164

Massive Discovery of Low-Dimensional Materials from Universal Computational Strategy
Low-dimensional materials have attractive properties that drive intense efforts for novel materials discovery. However, experiments are tedious for systematic discovery, and present computational methods are often tuned to two-dimensional (2D) materials, overlooking other low-dimensional materials. Here, we combined universal machine-learning interatomic potentials (UMLIPs) and an advanced, interatomic force constant (FC) -based dimensionality classification method to make a massive discovery o…

Unveiling the magnetic behavior of C$_{\rm3}$N$_{\rm4}$ 2D material by defect creation, defect passivation, and transition metal adsorption
Taoufik Sakhraoui, Franti\v{s}ek Karlick\'y
https://arxiv.org/abs/2509.20156

Unveiling the magnetic behavior of C$_{\rm3}$N$_{\rm4}$ 2D material by defect creation, defect passivation, and transition metal adsorption
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy defects, hydrogen and oxygen passivated defects, and Fe adsorption in two-dimensional (2D) graphitic carbon nitride (gt-C$_3$N$_4$) 2D material. The ring shape is the most preferred vacancy evolution path, with significant stability of the semicircle fourfold…

Single crystal growth, structural and physical properties, and absence of a charge density wave in Ti_{0.85}Fe6Ge6
Dechao Cheng, Nour Maraytta, Xiuhua Chen, Xizhi Li, Xueliang Wu, Xiangxiang Jing, Yong Hu, Youpin Gong, Mingquan He, Yisheng Chai, Xiaoyuan Zhou, Pengfei Jiang, Yilin Wang, Michael Merz, Aifeng Wang
https://arxiv.org/abs/2509.…

Single crystal growth, structural and physical properties, and absence of a charge density wave in Ti_{0.85}Fe6Ge6
Kagome materials with charge density waves (CDWs) are fascinating quantum systems, offering an ideal platform to explore intertwined orders and to uncover novel mechanisms behind CDW formation. Chemical models have been developed and applied to predict CDW in $AM_6X_6$-type kagome materials, such as the rattling chain model based on ScV6Sn6 and the magnetic energy-saving model based on FeGe. In this study, we successfully synthesized Ti_{0.85}Fe6Ge6 single crystals using the vapor transport met…

Intrinsic Electro-Optic Kerr Rotation
Erlend Sylju{\aa}sen, Alireza Qaiumzadeh, Rembert A. Duine, Arne Brataas
https://arxiv.org/abs/2509.20139 https://arx…

Intrinsic Electro-Optic Kerr Rotation
We uncover a previously overlooked contribution to the electro-optic Kerr rotation of reflected light, arising from the interplay of matter, the static electric field, and the magnetic component of light. Remarkably, this mechanism dominates in isotropic nonmagnetic homogeneous metals. We derive analytical expressions for the Kerr rotation in both two-dimensional layers and semi-infinite systems. Within the relaxation-time approximation, we predict experimentally accessible signal magnitudes. T…

Multipole analysis of spin currents in altermagnetic MnTe
Ryosuke Hirakida, Karma Tenzin, Chao Chen Ye, Berkay Kilic, Carmine Autieri, Jagoda S{\l}awi\'nska
https://arxiv.org/abs/2509.20120

Multipole analysis of spin currents in altermagnetic MnTe
Altermagnets, a class of unconventional antiferromagnets where antiparallel spins are connected by combined rotational and translational symmetries, have recently emerged as promising candidates for spintronic applications, as they can efficiently generate spin currents while maintaining vanishing net magnetization. Here, we investigate charge transport and spin currents in $α$-MnTe, a prototypical altermagnet, using symmetry analysis within the multipole framework and fully relativistic first…

Enhanced White-Light Emission from Self-Trapped Excitons in Antimony and Bismuth Halides through Structural Design
Philip Klement, Lukas G\"umbel, Meng Yang, Jan-Heinrich Littmann, Tatsuhiko Ohto, Hirokazu Tada, Sangam Chatterjee, Johanna Heine
https://arxiv.org/abs/2509.20087

Enhanced White-Light Emission from Self-Trapped Excitons in Antimony and Bismuth Halides through Structural Design
Lead halide perovskites have catalyzed the rise of main-group metal halide materials as promising candidates for next-generation optoelectronics, including solar cells, light-emitting diodes, lasers, sensors, and photocatalysts. Among these, effi-cient light-emission arises from self-trapped excitons, wherein excited states induce transient lattice distortions that localize excitons. However, the complex interplay of factors, such as lattice distortions, lattice softness, and electron-phonon co…

A Universal Framework for Controlling Non-Relativistic Spin Splitting
Aniruddha Ray, Subhadeep Bandyopadhyay, Sayantika Bhowal
https://arxiv.org/abs/2509.20041 https://

A Universal Framework for Controlling Non-Relativistic Spin Splitting
Non-relativistic spin splitting in antiferromagnets has recently attracted considerable attention. Here we present a universal framework for controlling such spin splitting by identifying and manipulating the key atomic distortions that govern it through external perturbations. We demonstrate this concept by tuning the spin-splitting energy in three representative materials with diverse symmetries, inversion-symmetric MnF$_2$, ferroelectric BaCuF$_4$, and LaMnO$_3$/RMnO$_3$ superlattices. Our r…

High pressure lattice dynamics study of few layer-$\alpha$-In$_2$Se$_3$
Shiyu Feng, Anurag Ghosh, Gautham Vijayan, Ziyi Xu, Qian Zhang, Elad Koren, Elissaios Stavrou
https://arxiv.org/abs/2509.19969

High pressure lattice dynamics study of few layer-$α$-In$_2$Se$_3$
Few-layer $α$-In$_2$Se$_3$ has been studied under pressure using Raman spectroscopy in a diamond anvil cell up to 60 GPa (at room temperature). A combination of AFM and Raman was used to estimate the thickness of the specimens. While few-layer $α$-In$_2$Se$_3$ shows identical structural evolution with the one of the bulk powder-like form of $α$-In$_2$Se$_3$ ( $α$ $\rightarrow$ $β^{'}$ $\rightarrow$ IV ), an abrupt $β^{'}$ $\rightarrow$ IV phase transition (at 45 GPa) was observed, in cont…

Efficient Grand Canonical Global Optimization with On-the-fly-trained Machine-learning Interatomic Potentials
Jon Eunan Quinlivan Dominguez, Mads-Peter Verner Christiansen, Konstantin M. Neyman, B{\o}jrk Hammer, Albert Bruix
https://arxiv.org/abs/2509.19968

Efficient Grand Canonical Global Optimization with On-the-fly-trained Machine-learning Interatomic Potentials
The characterization of nanostructued materials under reactive environments is challenging due to the complexity of the structural motifs involved and their chemical transformations. Global optimization approaches allow predicting stable structures for targeted materials but addressing the configurational and compositional search spaces is both computationally demanding and inefficient, especially when first principles calculations are required. In this work, we implement and evaluate a computa…

Accurate prediction of optical transitions in epitaxial InGaAs/InAlAs asymmetric coupled quantum well structures
Konstantinos Pantzas, Virginie Trinit\'e, Angel Vasanelli, Carlo Sirtori, Gr\'egoire Beaudoin, Isabelle Sagnes, Jean-Luc Reverchon, Gilles Patriarche
https://arxiv.org/abs/2509.19951…

Accurate prediction of optical transitions in epitaxial InGaAs/InAlAs asymmetric coupled quantum well structures
Atomically-resolved Z-contrast and strain mappings are used to extract a model of the composition of an InGaAs/InAlAs asymmetric coupled quantum-well structure grown on InP using metal-organic vapor phase epitaxy. The model accounts for grading across the multiple alloy interfaces. The model is used to compute intersubband absorption in the structure. The simulation accurately predicts the experimental absorption spectrum of the structure within only a few meV, an almost ten-fold improvement ov…

Type-II Band Alignment in the ${\beta}$-Ga$_2$O$_3$/Rutile GeO$_2$ Heterojunction toward Solar-Blind Photodetection: A first-principles study
D. Q. Fang
https://arxiv.org/abs/2509.19948

Type-II Band Alignment in the $β$-Ga$_2$O$_3$/Rutile GeO$_2$ Heterojunction toward Solar-Blind Photodetection: A first-principles study
Semiconductor heterostructures capable of separating photogenerated electrons and holes have a wide range of optoelectronic applications, including photodetectors, solar cells, and photocatalysts. $β$-Ga$_2$O$_3$ and rutile GeO$_2$ are both ultrawide-bandgap semiconductors, with bandgaps of 4.85 eV and 4.68 eV, respectively. In this work, we employ first-principles calculations based on density functional theory to investigate the band alignment of the $β$-Ga$_2$O$_3$/rutile GeO$_2$ heterojun…

Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
Jakkapat Seeyangnok, Udomsilp Pinsook
https://arxiv.org/abs/2509.19922 ht…

Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability and superconducting behavior of hydrogenated and lithiated Janus GaXS2 (X = Ga, In) monolayers. Among Ga2SH, Ga2SLi, GaInSH, and GaInSLi, only the 2H-GaInSLi structure is dynamically, thermally, and mechanically stable, as confirmed by phonon dispersion, ab ini…

The orbital-driven topological phase transition and planar Hall responses in ternary tellurides Weyl semi-metals
Banasree Sadhukhan, Tanay Nag
https://arxiv.org/abs/2509.19818 h…

The orbital-driven topological phase transition and planar Hall responses in ternary tellurides Weyl semi-metals
Here we study electronic properties of the ternary tellurides TaXTe$_4$ (X=Rh, Ir) using density functional theory and investigate chiral anomaly mediated planar Hall response from ab initio calculations. We show that TaRhTe$_4$ is a hybrid Weyl semimetal (WSM), hosting Weyl points (WPs) of both type-I, type-II, while TaIrTe$_4$ is a type-II WSM as it hosts only type-II WPs with spin-orbit couplings (SOC). All WPs lie in the $k_z=0$ plane, and remain well-separated in both momentum and energy l…

Intrinsic defect intolerance in the ultra-pure metal PtSn$_4$
Samikshya Sahu, Dong Chen, Niclas Heinsdorf, Ashley N. Warner, Markus Altthaler, Ashutosh K. Singh, Douglas A. Bonn, Sarah A. Burke, Alannah M. Hallas
https://arxiv.org/abs/2509.19807

Intrinsic defect intolerance in the ultra-pure metal PtSn$_4$
Ultra-pure materials are highly valued as model systems for the study of intrinsic physics. Frequently, however, the crystal growth of such pristine samples requires significant optimization. PtSn$_4$ is a rare example of a material that naturally forms with a very low concentration of crystalline defects. Here, we investigate the origin of its low defect levels using a combination of electrical resistivity measurements, computational modeling, and scanning tunneling microscopy imaging. While t…

Analytical analysis of the spin wave dispersion in the cycloidal spin structures under the influence of magneto-electric coupling
Pavel A. Andreev
https://arxiv.org/abs/2509.19543

Analytical analysis of the spin wave dispersion in the cycloidal spin structures under the influence of magneto-electric coupling
Spin waves and coupling of the spin waves with electromagnetic waves are considered in the multiferroic materials with the electric dipole moment proportional to the scalar product of spins. Dispersion dependence for the spin waves propagating as the perturbation of the equilibrium state described by spin cycloid is found. The dielectric permeability as the response on the electromagnetic perturbations associated with the magneto-electric coupling for the same equilibrium state is calculated.

Tunable Electronic Interactions and Weak Antilocalization in Bulk Ge$_2$Sb$_2$Te$_{5-5x}$Se$_{5x}$ Phase Change Materials
Nicholas Mazzucca, Junjing Zhao, Zhenyang Xu, Despina Louca, Utpal Chatterjee, Marc Bockrath
https://arxiv.org/abs/2509.19510

Tunable Electronic Interactions and Weak Antilocalization in Bulk Ge$_2$Sb$_2$Te$_{5-5x}$Se$_{5x}$ Phase Change Materials
Phase change materials (PCMs) are well-known for their reversible and rapid switching between crystalline and amorphous phases through thermal excitations mediated by strong electrical or laser pulses. This crystal-to-amorphous transition is accompanied by a remarkable contrast in optical and electronic properties, making PCMs useful in nonvolatile data storage applications. Here, we combine electrical transport and angle resolved photoemission spectroscopy (ARPES) measurements to study the ele…

Artificial ferroelectric-like hysteresis in antiferroelectrics with non-uniform disorder
Yi Zhang, Xinyu Zhang, Zihao Zheng, Jiyang Xie, Jing Lou, Jiayi Qin, Shanhu Wang, Yang He, Yifeng Du, Bin Yang, Xin Huang, Huiping Han, Yilin Wu, Shuya Liu, Afzal Kjan, Zhidong Li, Qianxu Ye, Sheng'an Yang, Ji Ma, Hui Zhang, Xiang Liu, Qingming Chen, Wanbiao Hu, Jing Ma, Jianhong Yi, Jinming Guo, Shou Peng, Hao Pan, Liang Wu, Ce-Wen Nan

Artificial ferroelectric-like hysteresis in antiferroelectrics with non-uniform disorder
Antiferroelectrics exhibit unique double-hysteresis polarization loops, which have garnered significant attention due to their potential applications such as energy storage, electromechanical transduction, as well as synapse devices. However, numerous antiferroelectric materials have been reported to display signs of hysteresis loops resembling those of ferroelectric materials, and a comprehensive understanding remains elusive. In this work, we provide a phenomenological model that reproduces s…

[2025-09-25 Thu (UTC), 20 new articles found for cond-mat.mtrl-sci Materials Science]
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Topological nontrivial berry phase in altermagnet CrSb
Jianhua Du, Xin Peng, Yuzhi Wang, Shengnan Zhang, Yuran Sun, Chunxiang Wu, Tingyu Zhou, Le Liu, Hangdong Wang, Jinhu Yang, Bin Chen, Chuanying Xi, Zhiwei Jiao, Quansheng Wu, Minghu Fang
https://arxiv.org/abs/2509.21303

Topological nontrivial berry phase in altermagnet CrSb
The study of topological properties in magnetic materials has long been one of the forefront research areas in condensed matter physics. CrSb, as a prototypical candidate material for altermagnetism, has attracted significant attention due to its unique magnetic properties. This system provides a novel platform for exploring the intrinsic relationship between altermagnetic order and exotic topological states. In this study, we combine systematic electrical transport experiments with first-princ…

Low Temperature MOCVD Synthesis of high-mobility 2D InSe
Robin G\"unkel, Oliver Ma{\ss}meyer, Markus Stein, Sebastian Anh\"auser, Kalle Br\"aumer, Rodrigo Sandoval Rodriguez, Daniel Anders, Badrosadat Ojaghi Dogahe, Max Bergmann, Milan Solanki, Nils Fritjof Langlotz, Johannes Glowatzki, J\"urgen Belz, Andreas Beyer, Gregor Witte, Sangam Chatterjee, Kerstin Volz

Low Temperature MOCVD Synthesis of high-mobility 2D InSe
Two-dimensional (2D) indium selenide (InSe) is a layered semiconductor with high electron mobility and a tunable band gap ranging from 1.25 eV in the bulk to 2.8 eV in the monolayer limit. These properties make these materials strong candidates for future logic and optoelectronic devices. However, growing phase-pure InSe remains challenging due to the complex indium-selenium (In-Se) phase diagram. This complexity and the sensitivity of chemical precursors to growth conditions make it difficult …

Avalanche-like lithium intercalation and intraparticle correlations in graphite
Jiho Han, George S. Phillips, Alice J. Merryweather, Juhwan Lim, Christoph Schnedermann, Robert L. Jack, Clare P. Grey, Akshay Rao
https://arxiv.org/abs/2509.21047

Avalanche-like lithium intercalation and intraparticle correlations in graphite
Graphite is the most widely used anode material in lithium-ion batteries with over 98% market share. However, despite its first application over 30 years ago, the lithium insertion processes and associated dynamics in graphite remain poorly understood, especially for the dilute stages. A fundamental understanding of how the symmetry-breaking phase transitions occur pseudo-continuously under operating conditions is still lacking. Here, we provide a unified picture of ion intercalation dynamics d…

A GND-based back stress model for reverse loading in metal sheets with consideration of GNB
Gyu-Jang Sim, Jehyun You, SeongHwan Choi, Youngjae Kim, Chung An Lee, Hyunki Kim, Donghwan Noh, Myoung-Gyu Lee
https://arxiv.org/abs/2509.20996

A GND-based back stress model for reverse loading in metal sheets with consideration of GNB
Accurate prediction of springback and formability in sheet metal forming requires understanding reverse loading behavior under complex loading path changes, such as tension followed by compression. However, for ultra-thin sheets experimental characterization of such behavior is difficult due to compressive instability like plastic buckling. This study presents a crystal plasticity finite element method (CPFEM) incorporating a physically motivated back stress model based on geometrically necessa…

Computing finite--temperature elastic constants with noise cancellation
Debashish Mukherji, Marcus M\"uller, Martin H. M\"user
https://arxiv.org/abs/2509.20951 https:/…

Computing finite--temperature elastic constants with noise cancellation
Elastic constants are central material properties, frequently reported in experimental and theoretical studies. While their computation is straightforward in the absence of thermal fluctuations, finite--temperature methods often suffer from poor signal--to--noise ratios or the presence of strong anharmonic effects. Here, we show how to compute elastic constants in thermal ordered and disordered systems by generalizing a noise--cancellation method originally developed for piezoelectric coupling …

SMC-X: A Distributed Scalable Monte Carlo Simulation Method for Chemically Complex Alloys
Xianglin Liu, Kai Yang, Fanli Zhou, Pengxiang Xu
https://arxiv.org/abs/2509.20949 https…

SMC-X: A Distributed Scalable Monte Carlo Simulation Method for Chemically Complex Alloys
To predict the complex chemical evolution in multicomponent alloys, it is highly desirable to have accurate atomistic simulation methods capable of reaching sufficiently large spatial and temporal scales. In this work, we advance the recently proposed SMC-X method through distributed computation on either GPUs or CPUs, pushing both spatial and temporal scales of atomistic simulation of chemically complex alloys to previously inaccessible scales. This includes a 16-billion-atom HEA system extend…

Cu2XSiS4 (X = Ge, Sn, and Pb) materials for solar-cell applications: A DFT SCAPS-1D simulation
H. Laltlanmawii, L. Celestine, R. Zosiamliana, B. Chettri, S. Bhattarai, K. C. Bhamu, D. P. Rai
https://arxiv.org/abs/2509.20845

Cu2XSiS4 (X = Ge, Sn, and Pb) materials for solar-cell applications: A DFT+SCAPS-1D simulation
By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the divalent cation site for their potential applications in photovoltaics for the first time. The structural, electronic, optical, and mechanical properties have been calculated. The structural and thermal stability is verified by calculating the elastic constant…

Defect-Charge-Driven 90{\deg} Switching in HfO2
Muting Xie, Hongyu Yu, Zhihao Dai, Yingfen Wei, Changsong Xu, Hongjun Xiang
https://arxiv.org/abs/2509.20828 https://

Defect-Charge-Driven 90° Switching in HfO2
Hafnium dioxide (HfO2) is a CMOS-compatible ferroelectric showing both 180° and 90° switching, yet the microscopic nature of the 90° pathway remains unresolved. We show that the 90° rotation pathway, negligible in pristine HfO2, becomes dominant under E// [111] when induced by charged oxygen vacancies. This pathway is more fatigue-resistant than the 180° reversal pathway, while delivering the same polarization change along [111] (2Pr=60 μC/cm^2 ). This charge-driven switching arises from …

Uniaxial negative thermal expansion in a weak-itinerant-ferromagnetic phase of CoZr$_{2}$H$_{3.49}$
Yuto Watanabe, Kota Suzuki, Takayoshi Katase, Akira Miura, Aichi Yamashita, Yoshikazu Mizuguchi
https://arxiv.org/abs/2509.20765

Uniaxial negative thermal expansion in a weak-itinerant-ferromagnetic phase of CoZr$_{2}$H$_{3.49}$
We discovered unique uniaxial negative thermal expansion (NTE) behavior for a weak-itinerant-ferromagnetic phase of CoZr$_{2}$H$_{3.49}$. CoZr$_{2}$ is known as a superconductor exhibiting uniaxial NTE along the $c$-axis, which is called anomalous thermal expansion (ATE). Additionally, CoZr$_{2}$ is also known as a well-absorbent of hydrogen, and hydrogen insertion raises weak-itinerant ferromagnetism instead of superconductivity. However, the influence of hydrogen insertion on ATE behavior in …

Magnetic order tuning of excitons in the magnetic semiconductor CrCl$_3$ through strain
Ali Ebrahimian, Francisco J. Garc\'ia-Vidal, Juan J. Palacios
https://arxiv.org/abs/2509.20761

Magnetic order tuning of excitons in the magnetic semiconductor CrCl$_3$ through strain
Magnon-exciton coupling provides an unprecedented opportunity for the optical tunability of spin information and, viceversa, for the magnetic control of the optical response. Few-layered magnets are an ideal platform for the experimental study of this coupling, in part due to the strong excitonic character of the optical response in (quasi-)two dimensions. Here, we demonstrate a strong dependence of the excitonic oscillator strength on the magnetic order in a monolayer of chromium trichloride C…

Intrinsic antiferromagnetic half-metal and topological phases in the ferrovalley states of the sliding bilayer altermagnets
Shihao Zhang
https://arxiv.org/abs/2509.20687 https:/…

Intrinsic antiferromagnetic half-metal and topological phases in the ferrovalley states of the sliding bilayer altermagnets
Altermagnetism is characterized by non-relativistic spin splitting and zero total magnetic moments. In this work, intrinsic antiferromagnetic half-metallic and topological phases were discovered within the ferrovalley states of sliding bilayer altermagnets. We construct the bilayer system by utilizing altermagnet monolayers with a small bandgap. The inter-layer hopping phenomenon leads to a reduction in bandgaps, and sliding engineering induces ferrovalley states. Taking the V$_2$OSSe system fo…

Robust Ferrimagnetic Ground State and Suppressed Superconductivity in Two-Dimensional HC6
Jakkapat Seeyangnok, Udomsilp Pinsook
https://arxiv.org/abs/2509.20672 https://

Robust Ferrimagnetic Ground State and Suppressed Superconductivity in Two-Dimensional HC6
Two-dimensional hydrogenated graphene (HC6) represents a promising platform for exploring emergent electronic phases. Owing to its high electronic density of states at the Fermi level, HC6 is expected to support phonon-mediated superconductivity, with a calculated critical temperature Tc of 37.4 K in the paramagnetic metallic phase. However, spin-polarized first-principles calculations reveal that HC6 stabilizes in a ferrimagnetic ground state, which is energetically favored by 0.175 eV per uni…

Atomistic Insights into Cu/amorphous-Ta$_x$N Interfacial Adhesion via Machine Learning Interatomic Potentials: Effects of Stoichiometry and Interface Construction
Jeong Min Choi, Jaehoon Kim, Ji-Hwan Lee, Won-Joon Son, Seungwu Han
https://arxiv.org/abs/2509.20662

Atomistic Insights into Cu/amorphous-Ta$_x$N Interfacial Adhesion via Machine Learning Interatomic Potentials: Effects of Stoichiometry and Interface Construction
Accurate understanding and control of interfacial adhesion between Cu and Ta$_x$N diffusion barriers are essential for ensuring the mechanical reliability and integrity of Cu interconnect systems in semiconductor devices. Amorphous tantalum nitride (a-Ta$_x$N) barriers are particularly attractive due to their superior barrier performance, attributed to the absence of grain boundaries. However, a systematic atomistic investigation of how varying Ta stoichiometries influences adhesion strength at…

Negative Charge Transfer: Ground State Precursor towards High Energy Batteries
Eder G. Lomeli, Qinghao Li, Kuan H. Hsu, Gi-Hyeok Lee, Zengqing Zhuo, Bryant-J. Polzin, Jihyeon Gim, Boyu Shi, Eungje Lee, Yujia Wang, Haobo Li, Pu Yu, Jinpeng Wu, Zhi-Xun Shen, Shishen Yan, Lauren Illa, Josh J. Kas, John J. Rehr, John Vinson, Brian Moritz, Yi-Sheng Liu, Jinghua Guo, Yi-de Chuang, Wanli Yang, Thomas P. Devereaux

Negative Charge Transfer: Ground State Precursor towards High Energy Batteries
Modern energy applications, especially electric vehicles, demand high energy batteries. However, despite decades of intensive efforts, the highest energy density and commercially viable batteries are still based on LiCoO2, the very first generation of cathode materials. The technical bottleneck is the stability of oxide-based cathodes at high operating voltages. The fundamental puzzle is that we actually never understood the redox mechanism of LiCoO2. Conventional wisdom generally defines redox…