Tootfinder

On The Road - To Xi’An 🏮
在路上 - 去西安 🏮
📷 Minolta Hi-Matic AF
🎞️Kentmere Pan 200
#filmphotography #Photography #blackandwhite

Now I exist.
#cosmic

15 monate lang war die eingangs-schiebetür in unserer bibliothek im vom-stein-haus am schlossplatz defekt, und wir mussten einen umweg über eine fluchttür nutzen. seit montag kann man aber endlich wieder nach links zur bibliothek abbiegen und durch die neue (nicht mehr schiebe-)tür eintreten! 🥳
https://www.uni-muenster…

The SEMANTiCS 2025 agenda is packed: keynotes, workshops, paper sessions, posters, and networking opportunities every day. You can still register for on site or online participation
👉 #SemanticsConf

Time For 9 o'clock #HashTagGames hosted by @… Let's play!
#EndOfSummer

As a dedicated procrastinator I'm pleased to already see 186 themes available in Cosmic tweaks (part of cosmix-saigon) 😜
#cosmic

Der Energiewende-Report von CDU-Ministerin Reiche setzt auf Benzin statt Wind: Statt Fortschritt gibt es weiteres Verharren auf fossilen Ideen – ein DéjŠ-vu aus unionsgeführten Regierungen, das Deutschlands Wettbewerbsfähigkeit aufs Spiel setzt. - Chris Stoecker #Spiegel #Energiewende

@pkotrcka@toot.community Good morning and enjoy your coffee!

#gießen #giessen
Da kann man sich nur noch schämen.

✍️ New post: Age Quod Agis
#blogtober
https://matthiasott.com/notes/age-quod-agis

Age Quod Agis · Matthias Ott
Matthias Ott is an independent user experience designer and web design engineer from Stuttgart, Germany. He also teaches Interface Prototyping at the Muthesius Academy of Fine Arts and Design.

https://www.polskieradio.pl/395/7786/artykul/3602083,poland-hit-by-another-major-cyberattack-as-hackers-steal-users’-data-from-loan-platform
Poland hit by another major cy…

Poland hit by another major cyberattack as hackers steal users’ data from loan platform
Polish authorities are investigating a large-scale cyberattack that compromised personal data belonging to clients of SuperGrosz, an online loan platform operated by AIQLABS, Deputy Prime Minister and Minister for Digital Affairs Krzysztof Gawkowski confirmed on Sunday, 2 November 2025.

"Energieleveranciers gaan temperatuur bij klanten aanpassen met slimme apparaten"
Beetje vreemde insteek van dit artikel, alsof energieleveranciers dit uit zichzelf, buiten de gebruiker om gaan doen. Dat is natuurlijk niet het geval. Steeds meer energieleveranciers bieden gebruikers de mogelijkheid hun apparaten slim aan te sturen voor lagere kosten en meer comfort.

Energieleveranciers gaan temperatuur bij klanten aanpassen met slimme apparaten
Energieleveranciers gaan in de nabije toekomst op afstand warmtepompen van klanten aanzetten of juist afschakelen. Hiermee willen zij geld besparen en het stroomnet ontlasten. Frank Energie is de eerste leverancier die hiermee start. Volgens experts zullen meer leveranciers volgen.

Just as I've started to get a pretty comfortable with all the coordinate representations, projections, etc., I see this. If I would've came across an older dataset with this before now, I'm not sure what I would've done. Tried an internet search out of curiosity, but didn't come up with much. sp::char2dms converts it to numerical coordinates, but I didn't see any other functions/pkgs out there that does that conversion.

Während sich die Berliner Koalition mit dem geplanten #Baumgesetz für mehr #Stadtgrün feiert, sollen in der #Ollenhauerstraße in

Baumliebe ist relativ – 131 Bäume sollen für Neubau der Ollenhauerstraße in Reinickendorf fallen
Gigantische Fehlinvestition zulasten der Zukunftsfähigkeit droht

California’s SB 53: The First Frontier AI Law, Explained
https://fpf.org/blog/californias-sb-53-the-first-frontier-ai-law-explained/
@…

Das 38:14 aus dem Hinspiel sichert den Paderborn #dolphins den Verbleib in der #ErimaGFL. Für die Hamburg #pioneers ist der 28:27 Sieg vor eigenem Publikum im gestrigen Rückspiel sicher (noch) kein Trostpf…

aktuelles #Wetter #Behrendorf #Wische 03-11-2025 19:20
Temperatur: (min: 6,4C) 10,4C (max: 13,3C)
Feuchte: 81%
Luftdruck: 1017,8 hPa (gleichbleibend)
Windrichtung: 174 Grad
Win…

Great meet the author event tonight with Frank Bongiorno in conversation with Virginia Haussegger about her new book (launched tonight) *Unfinished Revolution*. Elizabeth Reid was there too!
#Books #History #Politics

Approximation of the number of nonunimodular zeros of a self-reciprocal polynomial
Dragan Stankov
https://arxiv.org/abs/2509.01015 https://arxiv.org/pdf/25…

Approximation of the number of nonunimodular zeros of a self-reciprocal polynomial
We introduce the ratio of the number of roots, not equal to 1 in modulus, of a reciprocal polynomial $R_d(x)$ to its degree $d$. For some sequences of reciprocal polynomials we show that the ratio has a limit $L$ when $d$ tends to infinity. Each of these sequences is defined using a two-variable polynomial $P(x,y)$ so that $R_d(x) = P(x,x^n)$. We present a few methods for approximation of the limit ratio, some of them we originally developed. In a previous paper we have calculated the e…

China's XCMG secures major deal with Fortescue for battery-electric mining haul trucks, marking China's largest green mining export order. #climatechange #climatesolutions #climate

Fortescue order for giant electric haul trucks is China’s biggest green mining export order
XCMG says its deal to supply Fortescue with between  150 and 200 giant battery-electric mining haul trucks is China’s largest-ever export order for green mining machinery.

Bird Photographer of the Year winners, and even highly commended shots for 2025 are all incredibly epic (as usual)
#photography

Moody Urbanity II 🟩
情绪化城市 II 🟩
📷 Nikon FE
🎞️ Lucky SHD 400
#filmphotography #Photography #blackandwhite

Went to "Whole Paycheck" for the first time in decades.
Don't get me wrong; I didn't buy anything... only returned a package to Amazon.
What? Do you think I'm made or money or something? Sheesh.
#wholefoods #amazon

Nice try. #hetzner #phishing

@pkotrcka@toot.community That's the start of all, a sim card 😊

#update #Mastodon

General structure factor and dynamic effects of the Dzyaloshinskii-Moriya interaction in S = 1/2 clusters
Evan M. Wilson, Joseph A. Prescott, Jason T. Haraldsen
https://arxiv.org/abs/2509.02505

General structure factor and dynamic effects of the Dzyaloshinskii-Moriya interaction in S = 1/2 clusters
Understanding the effects of the Dzyaloshinskii-Moriya interaction (DMI) has become increasingly important in the context of nanoscale magnetism and spintronics. In this study, we derive a general structure factor equation for an S = 1/2 dimer and show that the anisotropic ratio $D_z/|J|$ and complex phase $ϕ$ of the DMI control the gap energy and intensity of the $|0,0\rangle \to |1,0\rangle$ transition. {Using exact diagonalization of the Heisenberg spin-spin Hamiltonian …

The State of State AI: Legislative Approaches to AI in 2025
https://fpf.org/blog/the-state-of-state-ai-legislative-approaches-to-ai-in-2025/
@…

@pkotrcka@toot.community Consider living there?

aktuelles #Wetter #Behrendorf #Wische 03-11-2025 10:50
Temperatur: (min: 6,4C) 11,3C (max: 11,4C)
Feuchte: 85%
Luftdruck: 1017,3 hPa (langsam steigend)
Windrichtung: 297 Grad
W…

Die Teilnehmer am #ErimaGFL Bowl stehen fest. Die #Monarchs treffen auf die #Royals im „Finale daheme“. Potsdam konnte die Leistung aus dem 1/4-Finale gegen die

Gestern die Doku "Oeconimia" aus 2023 gesehen. Da wird einem erst mal so richtig klar, wie abgrundtief krank unser Finanzsystem ist.
Jedem der sich über #kapitalismus #finanzsysteme

What’s New in COPPA 2.0? A Summary of the Proposed Changes
https://fpf.org/blog/whats-new-in-coppa-2-0-a-summary-of-the-proposed-changes/
@…

Experimental electronic structure of the mineral superconductor covellite CuS
Alexandre Antezak, Takemi Kato, Pedro Rezende Gon\c{c}alves, Franck Fortuna, Marcin Rosmus, Natalia Olszowska, Andr\'es Felipe Santander-Syro, Emmanouil Frantzeskakis
https://arxiv.org/abs/2509.02468

Experimental electronic structure of the mineral superconductor covellite CuS
Covellite (CuS) is the first known natural mineral superconductor. Despite its simple chemical formula, covellite exhibits a rich crystal structure at the origin of several remarkable properties. The ionic arrangement in CuS crystals leads to a mixed valence of Cu and a second-order structural transition at 55 K. Despite the abundance of structural studies and theoretical reports on its electronic structure, there are scarce references on its experimental band structure. By means of Angle Resol…

@pkotrcka@toot.community That's looking great!

Hier gibt’s gleich #Wein am #Mittelrhein.

@pkotrcka@toot.community

Van der Waals Density Functional for Molecular Crystals
Trevor Jenkins, Kristian Berland, Timo Thonhauser
https://arxiv.org/abs/2509.02358 https://arxiv.or…

Van der Waals Density Functional for Molecular Crystals
Since the development of the nonlocal correlation functional vdW-DF, the family of van der Waals density functionals has grown to better describe a wide variety of systems. A recent generation of the vdW-DF family, vdW-DF3, featured a newly-constructed form of the nonlocal correlation that more accurately modeled molecular dimers, layered structures, and surface adsorption. However, it also revealed an intrinsic tradeoff in vdW-DF3's parametrization and inflexibility of exchange in the generali…

Improving atomic force microscopy structure discovery via style-translation
Jie Huang, Niko Oinonen, Fabio Priante, Filippo Federici Canova, Lauri Kurki, Chen Xu, Adam S. Foster
https://arxiv.org/abs/2509.02240

Improving atomic force microscopy structure discovery via style-translation
Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a cost-effective approach for rapid AFM image generation. Using state-of-the-art machine learning models and substantial simulated datasets, properties such as molecular structure, electrostatic potential, and molecular graph can be predicted from AFM images. However…

Theoretical calculation of finite-temperature X-ray absorption fine structure: application to sodium K-edge in NaCl
Philipp H\"onicke, Yves Kayser, Pouya Partovi-Azar
https://arxiv.org/abs/2509.02206

Theoretical calculation of finite-temperature X-ray absorption fine structure: application to sodium K-edge in NaCl
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of time-dependent density-functional perturbation theory applied to core excitations, while ab initio molecular dynamics provides essential sampling of core-excitation energies and interatomic distance distributions for interpreting extended X-ray absorption fine stru…

Phase field simulation of dendrite growth in solid-state lithium batteries based on mechanical-thermo-electrochemical coupling
Pengyang Hou, Jiamiao Xie, Jingyang Li, Peng Zhang, Zhaokai Li, Wenqian Hao, Jia Tian, Zhe Wang, Fuzheng Li
https://arxiv.org/abs/2509.02013

Phase field simulation of dendrite growth in solid-state lithium batteries based on mechanical-thermo-electrochemical coupling
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them highly suitable for applications in aerospace, new energy vehicles, and portable electronic devices. However, the growth of lithium dendrite at the electrode/electrolyte interface remains a critical challenge, limiting both performance and safety. The growth o…

Raman spectroscopy of graphite with water as the pressure medium
K. Perry, A. T. Roy, A. R. Parmenter, Y. J. Ryu, V. B. Prakapenka, J. Lim
https://arxiv.org/abs/2509.01890 https…

Raman spectroscopy of graphite with water as the pressure medium
We report a high-pressure Raman spectroscopy study of a graphite-water mixture using water as the pressure-transmitting medium up to 9.9 GPa. In the graphite-rich region, three characteristic Raman features-the $E_{2g}^{(1)}$ shear mode, the G band ($E_{2g}^{(2)}$), and the 2D band-were observed and tracked as a function of pressure. The G band exhibits a pronounced blue shift with increasing pressure, indicating enhanced interlayer coupling between graphite planes. In the water-rich region, th…

A Concise Review of Recently Synthesized 2D Carbon Allotropes: Amorphous Carbon, Graphynes, Biphenylene and Fullerene Networks
Ricardo Paupitz, Alexandre F. Fonseca, Mizraim Bessa, Guilherme S. L. Fabris, William F. da Cunha, Leonardo D. Machado, Marcelo L. Pereira Junior, Luiz A. Ribeiro Junior Douglas S. Galv\~ao
https://arxiv.org/abs/25…

A Concise Review of Recently Synthesized 2D Carbon Allotropes: Amorphous Carbon, Graphynes, Biphenylene and Fullerene Networks
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the experimental realization of graphene, numerous other 2D carbon structures have been proposed and, in some cases, successfully synthesized. This work presents a concise review of the recently experimentally realized 2D carbon allotropes, including graphynes, biphenylene…

Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules
Victor Murcia, Obaid Alqahtani, Harlan Heilman, Brian A. Collins
https://arxiv.org/abs/2509.01734

Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules
X-ray scattering at the carbon absorption edge is uniquely sensitive to local molecular bond identity and orientation in organic nanostructures, encoded as a function of photon energy and polarization. However, quantitative analysis is precluded due to the lack of accurate optical models with bond and orientation specificity. We generate such a model through an algorithm that parameterizes and refines density functional theory calculations with angle-resolved absorbance spectroscopy measurement…

Direct spatiotemporal imaging of a long-lived bulk photovoltaic effect in $BiFeO_{3}$
Saptam Ganguly, Sebin Varghese, Aaron M. Schankler, Xianfei Xu, Kazuki Morita, Michel Viret, Andrew M. Rappe, Gustau Catalan, Klaas-Jan Tielrooij
https://arxiv.org/abs/2509.01729

Direct spatiotemporal imaging of a long-lived bulk photovoltaic effect in $BiFeO_{3}$
The bulk photovoltaic effect (BPVE), a manifestation of broken centrosymmetry, has attracted interest as a probe of the symmetry and quantum geometry of materials, and for use in novel optoelectronic devices. Despite its bulk nature, the BPVE is typically measured with interfaces and metal contacts, raising concerns as to whether the observed signals are genuinely of bulk origin. Here, we use a contactless pump-probe microscopy method to observe the space- and time-resolved dynamics of photoexc…

Quantum Computation of the Electronic Structure of Some Prototype Solids
Naman Khandelwal, Nidhi Verma, Pooja Jamdagni, Ashok Kumar
https://arxiv.org/abs/2509.01648 https://

Quantum Computation of the Electronic Structure of Some Prototype Solids
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation (VQD) have been used to study the molecular systems. However, there is growing interest in adapting and applying these methods to periodic solid-state materials. In this work, we have integrated first-principles density functional theory with VQE and VQD alg…

Conductive domain walls in ferroelectrics as tunable coherent THz radiation source
Ramaz Khomeriki, Kathrin D\"orr, Jamal Berakdar
https://arxiv.org/abs/2509.01542 https://…

Conductive domain walls in ferroelectrics as tunable coherent THz radiation source
THz emission associated with currents in conductive domains in BiFeO$_3$ following infrared radiation is theoretically investigated. This experimentally observed phenomenon is explained by the domain wall stripes acting as metallic resonators with the oscillating charge accumulation being at the domain wall edges. The charge oscillation frequency is related to the plasma frequency inside the domain wall. The value of plasma frequency determines both the frequency and the amplitude of the emissi…

Dipolar Nematic State in Relaxor Ferroelectrics
Yuan-Jinsheng Liu, Tyler C. Sterling, Shi Liu
https://arxiv.org/abs/2509.01464 https://arxiv.org/pdf/2509.0…

Dipolar Nematic State in Relaxor Ferroelectrics
Relaxor ferroelectrics exhibit exceptional dielectric and electromechanical properties, yet their microscopic origins remain elusive due to the interplay of hierarchical polar structures and chemical complexity. While models based on polar nanoregions or nanodomains offer valuable phenomenological insights, they often lack the first-principles predictive capability necessary for quantitatively describing functional properties such as piezoelectric coefficients. Here, we use large-scale molecula…

Odd-Parity Selection in Parity-Forbidden Electronic Transitions Revealed by Mn4 Fluorescence Spectroscopy
Yitong Wang, Fei Tang, Jiqiang Ning, Shijie Xu
https://arxiv.org/abs/2509.01248

Odd-Parity Selection in Parity-Forbidden Electronic Transitions Revealed by Mn4+ Fluorescence Spectroscopy
Mn4+-doped fluoride phosphors represent a significant class of narrow band red-emitting materials, whose luminescent properties are profoundly influenced by electron-phonon coupling. However, the parity-forbidden nature of these electronic transition systems is incompatible with the conventional Condon approximation, which is widely adopted in the classic theories such as the Huang-Rhys theory, a framework established on the assumption of parity-allowed electric dipole transitions. This results…

Control of Covalent Bond Enables Efficient Magnetic Cooling
Xin Tang, Yoshio Miura, Noriki Terada, Enda Xiao, Shintaro Kobayashi, Allan Doring, Terumasa Tadano, Andres Martin-Cid, Takuo Ohkochi, Shogo Kawaguchi, Yoshitaka Matsushita, Tadakatsu Ohkubo, Tetsuya Nakamura, Konstantin Skokov, Oliver Gutfleisch, Kazuhiro Hono, Hossein Sepehri-Amin
https://

Control of Covalent Bond Enables Efficient Magnetic Cooling
Magnetic cooling, harnessing the temperature change in matter when exposed to a magnetic field, presents an energy-efficient and climate-friendly alternative to traditional vapor-compression refrigeration systems, with a significantly lower global warming potential. The advancement of this technology would be accelerated if irreversible losses arising from hysteresis in magnetocaloric materials were minimized. Despite extensive efforts to manipulate crystal lattice constants at the unit-cell le…

Common errors in BoltzTraP-based calculations
{\O}ven A. Grimenes, Kristian Berland
https://arxiv.org/abs/2509.00959 https://arxiv.org/pdf/2509.00959

Common errors in BoltzTraP-based calculations
Boltzmann transport calculations based on band structures computed from first principles play an important role in modern thermoelectric materials research. Among available codes, the \textsc{BoltzTraP} code is the most widely adopted, but many recent studies contain systematic mistakes. We identify three error modes: (1) inserting the electronic thermal conductivity at zero electric field, $κ_0$, in place of the electronic thermal conductivity at zero electric current, $κ_e$, (2) computing t…

Performance Improvement of Deorbitalized Exchange-Correlation Functionals
H. Francisco, B. Thapa, S. B. Trickey, A. C. Cancio
https://arxiv.org/abs/2509.00953 https://

Performance Improvement of Deorbitalized Exchange-Correlation Functionals
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that simplification should provide improved computational performance relative to the original meta-GGA form because of the shift from an orbital-dependent generalized Kohn-Sham potential to a true KS local potential. Often that prospective gain is lost because of p…

Protocol for Clustering 4DSTEM Data for Phase Differentiation in Glasses
Mridul Kumar, Yevgeny Rakita
https://arxiv.org/abs/2509.00943 https://arxiv.org/pd…

Protocol for Clustering 4DSTEM Data for Phase Differentiation in Glasses
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are strongly governed by nanoscale variations in composition and structure, which are challenging to resolve using conventional techniques. Here, we apply unsupervised machine learning to 4-dimensional scanning transmission electron microscopy (4D-STEM) data to identify…

Interplay of energy and charge transfer in WSe2/CrSBr heterostructures
Jos\'e Roberto de Toledo, Caique Serati de Brito, Barbara L. T. Rosa, Alisson R. Cadore, C\'esar Ricardo Rabahi, Paulo E. Faria Junior, Ana Carolina Ferreira de Brito, Talieh S. Ghiasi, Josep Ingla-Ayn\'es, Christian Sch\"uller, Herre S. J. van der Zant, Stephan Reitzenstein, Ingrid D. Barcelos, Florian Dirnberger, Yara Galv\~ao Gobato

Interplay of energy and charge transfer in WSe2/CrSBr heterostructures
Van der Waals heterostructures (vdWHs) composed of transition-metal dichalcogenides (TMDs) and layered magnetic semiconductors offer great opportunities to manipulate exciton and valley properties of TMDs. Here, we present magneto-photoluminescence (PL) studies in a WSe2 monolayer (ML) on a CrSBr crystal, an anisotropic layered antiferromagnetic semiconductor. Our results reveal unique behavior of each of the ML-WSe2 PL peaks under magnetic field that is distinct from the pristine case. An intr…

First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
Sachin Kumar, Pritam Ghosh, Gopalakrishnan Sai Gautam
https://arxiv.org/abs/2509.00779

First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
Using density functional theory based calculations, we systematically examine the utility of Sr-M-O and Sr-Ce-M-O perovskites for solar thermochemical water splitting, a promising route for sustainable hydrogen production. Importantly, we identify Sr$_{0.5}$Ce$_{0.5}$MnO$_3$ and Sr$_{0.5}$Ce$_{0.5}$CrO$_3$ to be promising candidates, exhibiting optimal oxygen vacancy formation energy and 0 K thermodynamic stability.

Integration of promising piezoelectric and photocatalytic properties in Janus In$XY$ ($X$ = S, Se, Te; $Y$ = Cl, Br, I) monolayers and their heterojunctions
Xinyue Liu, Ziqiang Li, Yanfeng Ge, Yong Liu, Xing Wang, Wenhui Wan
https://arxiv.org/abs/2509.00759

Integration of promising piezoelectric and photocatalytic properties in Janus In$XY$ ($X$ = S, Se, Te; $Y$ = Cl, Br, I) monolayers and their heterojunctions
Two-dimensional (2D) Janus materials show great promise as piezoelectric materials and photocatalysts for water splitting. In this work, we systematically investigated the piezoelectric and photocatalytic properties of the hexagonal Janus InXY (X = S, Se, Te; Y = Cl, Br, I) monolayers (MLs) using first-principles calculations. Except for InSeCl ML, the remaining eight InXY MLs are stable and exhibit exceptionally high in-plane piezoelectric coefficients ($|d_{22}| = $6.07--155.27 pm/V…

First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2
Xixiang Zhang, Xinmei Yu, Liang Ma, Yanfeng Ge, Yong Liu, Wenhui Wan
https://arxiv.org/abs/2509.00756 …

First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2
Although two-dimensional (2D) oxide semiconductors exhibit remarkable oxidation resistance compared to conventional 2D materials, the microscopic physical processes that govern this behavior at the atomic scale remains elusive. Using first-principles calculations, we investigated the defect formation and oxidation dynamics of the GeO${_2}$ monolayer (ML). The investigations reveal that the intrinsic GeO${_2}$ ML is resistant to oxidation due to strong electrostatic repulsion between surface oxy…

Domain-Wall Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics
Xiangyu Zheng, Charles Paillard, Dawei Wang, Peng Chen, Hong Jian Zhao, Yu Xie, Laurent Bellaiche
https://arxiv.org/abs/2509.00705

Domain-Wall Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics
Aluminum nitride is a traditional wide-bandgap semiconductor that has been widely used in high-power electronic and optoelectronic devices. Recently, scandium-doped aluminum nitride (AlScN) was shown to host ferroelectricity with high remnant polarization and excellent thermal stability. However, its practical use is currently limited by its high coercive field, $E_c$. Understanding the atomic-scale switching mechanism is essential to guide strategies for reducing $E_c$. Here, we combine densit…

Surface Effects on the Magnetocrystalline Anisotropy of IrMn$_3$
Robert A. Lawrence, Matt I. J. Probert
https://arxiv.org/abs/2509.00620 https://arxiv.org/…

Surface Effects on the Magnetocrystalline Anisotropy of IrMn$_3$
Magnetic anisotropy is a key parameter to describe the exchange bias effect in heterostructures. In this paper, we describe explicit density functional calculations of the magnetic structure of an interface between the industrially critically antiferromagnetic material, IrMn, and Fe, which together form a simple ferromagnet-antiferromagnet heterostructure. Additionally, the magnetic anisotropy was evaluated for several terminations of the IrMn. It was found that the [111] surface had a perpendi…

Unveiling Insulating Ferro and Ferrimagnetism in Double-Double Perovskite Oxides
Monirul Shaikh, Fengyi Zhou, Sathiyamoorthy Buvaneswaran, Rajan Gowsalya, Trilochan Sahoo, Duo Wang, Saurabh Ghosh
https://arxiv.org/abs/2509.00542

Unveiling Insulating Ferro and Ferrimagnetism in Double-Double Perovskite Oxides
The emergence of ferro- and ferrimagnetic behavior in insulating materials is uncommon, largely due to Hund's rules. Utilizing symmetry analysis, first-principles methods, and classical Monte Carlo simulations, \textcolor{black}{we report technologically important insulating ferro and ferrimagnetic double-double perovskite oxides. Our study predicts LaA$^{\prime}$MnNiO$_6$ (A$^{\prime}$ = V, Cr, Mn, Co, and Ni) as promising candidates for spintronic and optical applications exhibiting band gaps…

Magnetic dynamics in NiTiO3 honeycomb antiferromagnet using neutron scattering
Srimal Rathnayaka, Luke Daemen, Tao Hong, Songxue Chi, Stuart Calder, John A. Schneeloch, Yongqiang Cheng, Bing Li, Despina Louca
https://arxiv.org/abs/2509.00513

Magnetic dynamics in NiTiO3 honeycomb antiferromagnet using neutron scattering
The ilmenite NiTiO3 consists of a buckled honeycomb lattice, with the Ni spins aligned ferromagnetically in-plane and antiferromagnetically out-of-plane. Using neutron spectroscopy, the magnetic structure and the dynamics were investigated as a function of temperature. Dispersive acoustic bands and nearly dispersionless optical bands at ~3.7 meV are described by a highly anisotropy Heisenberg model with stronger antiferromagnetic (AFM) out-of-plane, weaker ferromagnetic (FM) in-plane interactio…

"One defect, one potential" strategy for accurate machine learning prediction of defect phonons
Junjie Zhou, Xinpeng Li, Menglin Huang, Shiyou Chen
https://arxiv.org/abs/2509.00498

"One defect, one potential" strategy for accurate machine learning prediction of defect phonons
Atomic vibrations play a critical role in phonon-assisted electron transitions at defects in solids. However, accurate phonon calculations in defect systems are often hindered by the high computational cost of large-supercell first-principles calculations. Recently, foundation models, such as universal machine learning interatomic potentials (MLIPs), emerge as a promising alternative for rapid phonon calculations, but the quantitatively low accuracy restricts its fundamental applicability for h…

Sliding-induced ferrovalley polarization and possible antiferromagnetic half-metal in bilayer altermagnets
Xin Zhang, Shihao Zhang
https://arxiv.org/abs/2509.00430 https://

Sliding-induced ferrovalley polarization and possible antiferromagnetic half-metal in bilayer altermagnets
Altermagnets, a newly discovered class of materials, exhibit zero net magnetization while hosting spin-split electronic bands. However, monolayer altermagnets maintain degenerate band gaps at the high-symmetry X and Y points in the Brillouin zone, manifesting a paravalley phase characterized by unpolarized valley states. In this work, we demonstrate that spontaneously broken valley degeneracy can be achieved through interlayer sliding in engineered M$_2$A$_2$B and M$_2$AA$'$B bilayer altermagne…

From diamond to BC8 to simple cubic and back: kinetic pathways to post-diamond carbon phases from metadynamics
Roman Marto\v{n}\'ak, Sergey Galitskiy, Azat Tipeev, Joseph M. Gonzalez, Ivan I. Oleynik
https://arxiv.org/abs/2509.00423

From diamond to BC8 to simple cubic and back: kinetic pathways to post-diamond carbon phases from metadynamics
The experimental observation of elusive post-diamond carbon phases at extreme pressures remains a major challenge in high-pressure science. Using metadynamics with coordination-number-based collective variables and SNAP machine-learned interatomic potential, we uncover atomistic mechanisms governing the transformation of cubic and hexagonal diamond into post-diamond phases above 1.5 TPa. The transition initiates via homogeneous nucleation of nanoscale liquid droplets, which rapidly crystallize …

Stabilization of Ferroelectric Hafnia and Zirconia through Y2O3 doping
Li Yin, Cong Liu, R. E. Cohen
https://arxiv.org/abs/2509.00393 https://arxiv.org/pdf…

Stabilization of Ferroelectric Hafnia and Zirconia through Y2O3 doping
We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the centrosymmetric cubic and monoclinic phases compared with the polar orthorhombic phase. We find that Y2O3-doping stabilizes the polar ferroelectric phase over the monoclinic baddeleyite phase in both hafnia and zirconia.

Recent Advances in Unconventional Ferroelectrics and Multiferroics
Hongyu Yu, Junyi Ji, Wei Luo, Xingao Gong, Hongjun Xiang
https://arxiv.org/abs/2509.00384 https://

Recent Advances in Unconventional Ferroelectrics and Multiferroics
Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review unconventional ferroelectric systems, from Hf-based and elementary ferroelectrics to stacking ferroelectricity, polar metallicity, fractional quantum ferroelectricity, wurtzite-type ferroelectricity, and freestanding membranes ferroelectricity. Moreover, multiferroic materials are reviewed, particularly the interplay …

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[2/2]:
- Crystal Structure Prediction with a Geometric Permutation-Invariant Loss Function
Emmanuel Jehanno, Romain Menegaux, Julien Mairal, Sergei Grudinin

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[2/2]:
- Double excitations in molecules
Namana Venkatareddy, Victor Ghosh, H. R. Krishnamurthy, Manish Jain

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/2]:
- Experimental investigation of Lord Kelvins isentropic cooling and heating expression in tensile b...
S. J. Burns, C. E. Pratt, J. Carrock, J-P Gagnon, A. B. Sefkow

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/2]:
- Photothermomechanicaly Efficient, Low-Cost, High-Cycle-Life, Hybrid MXene-Polymer Actuators
Iiyoshi, Korres, Nagy, Rold\'an, Naumov, Schramm, Eid

Medium-range structural order in amorphous arsenic
Yuanbin Liu, Yuxing Zhou, Richard Ademuwagun, Luc Walterbos, Janine George, Stephen R. Elliott, Volker L. Deringer
https://arxiv.org/abs/2509.02484

Medium-range structural order in amorphous arsenic
Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned potentials derived using automated workflows. Our simulations accurately reproduce the experimental structure factor of a-As, especially the first sharp diffraction peak (FSDP), which is a signature of MRO. We compare and contrast the structure of a-As with that of…

Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
Carlos P. Herrero, Eduardo R. Hernandez, Gabriela Herrero-Saboya, Rafael Ramirez
https://arxiv.org/abs/2509.02438

Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on the structural and electronic properties of $3C$-SiC. Our analysis is based on atomistic molecular dynamics (MD) simulations using an efficient tight-binding Hamiltonian, whose accuracy is validated against density functional theory calculations. Moreover, to …

Non-Ferroelectric to Ferroelectric Phase Transition in epitaxial Y:HfO$_2$ via Rapid Thermal Annealing Induced Nitrogen Doping
Soumyajyoti Mondal, Asraful Haque, Binoy Krishna De, Shubham Kumar Parate, Pramod Kumar Yadav, Arup Basak, Kaushal Tiwari, Bhagwati Prasad, Pavan Nukala
https://arxiv.org/abs/2509.02229

Non-Ferroelectric to Ferroelectric Phase Transition in epitaxial Y:HfO$_2$ via Rapid Thermal Annealing Induced Nitrogen Doping
Oxygen vacancies are often essential for stabilizing the orthorhombic ferroelectric phase in HfO$_2$, with cationic doping widely employed to introduce such defects. In contrast, systematic studies on anionic doping to induce ferroelectricity remain largely in nascent stages. On epitaxial Y:HfO$_2$ grown on ITO buffered YSZ substrates that crystallize in a mixed monoclinic (non-polar) and orthorhombic (polar) phases, we introduce nitrogen doping via post deposition rapid thermal annealing (RTA)…

A High-Throughput Search for Stable and Magnetically Robust Fe$_3$XY$_2$ Monolayers
Soheil Ershadrad, Biplab Sanyal
https://arxiv.org/abs/2509.02199 https://

A High-Throughput Search for Stable and Magnetically Robust Fe$_3$XY$_2$ Monolayers
We present first principles exploration of 529 Fe$_3$XY$_2$ compounds, where $X$ and $Y$ elements are selected from the $p$-block of the periodic table. Out of the entire set, 31 compounds satisfy all criteria for energetic, dynamic, mechanical, and thermal stability. Our analysis reveals several key trends: halide-containing systems exhibit the highest average magnetic moments and the highest magnetic transition temperatures, highlighting their potential for room-temperature spintronic applica…

Extremely Large and Angle-Dependent Magnetoresistance in Kagome Dirac Semimetal RFe$_6$Sn$_6$ (R=Ho, Dy)
Susanta Ghosh, Achintya Low, Nayana Devaraj, Susmita Changdar, Awadhesh Narayan, Setti Thirupathaiah
https://arxiv.org/abs/2509.02010

Extremely Large and Angle-Dependent Magnetoresistance in Kagome Dirac Semimetal RFe$_6$Sn$_6$ (R=Ho, Dy)
We report on the electronic, magnetic, and magneto-transport properties of Fe-based kagome Dirac system, RFe$_6$Sn$_6$ (R = Ho, Dy). Magnetic properties study reveals an antiferromagnetic order with N$\acute{e}$el temperature of $T_N \approx$ 570 K. Additionally, a weak ferromagnetic order emerge at low temperatures. Magnetotransport measurements demonstrate an extremely large magnetoresistance (XMR) reaching as high as $3\times 10^{3} \%$ for HoFe$_6$Sn$_6$ and $ 1\times 10^{3} \%$ for DyFe$_6…

Optically induced spin Hall current in monolayer Janus NbSSe: A first-principles study
Souren Adhikary, Tomoaki Kameda, Katsunori Wakabayashi
https://arxiv.org/abs/2509.01998 ht…

Optically induced spin Hall current in monolayer Janus NbSSe: A first-principles study
Monolayer Janus transition-metal dichalcogenides possess Ising- and Rashba-type spin-orbit-couplings (SOC), leading to intriguing spin splitting effects at K and K$'$, and around $Γ$ points across the wide energy range. Using first-principles calculations, we unveil these SOC characteristics in metallic Janus NbSSe and demonstrate its potential for optically controlled spin current eneration. On the basis of the symmetry of the system, we show that different linear polarized light can selectiv…

Interfacial Control of both Magnetism and Polarization in a van der Waals Ferromagnet/Ferroelectric Heterostructure
Priyanshu Raj, Sourav Mal, Rana Saha, Prasenjit Sen
https://arxiv.org/abs/2509.01992 …

Interfacial Control of both Magnetism and Polarization in a van der Waals Ferromagnet/Ferroelectric Heterostructure
Two-dimensional multiferroic van der Waals heterostructures provide a promising platform for the simultaneous control of distinct ferroic orders, with potential applications in magnetoelectric devices and spintronics. The practical implementation of such technologies requires 2D magnets with high Curie temperatures and strong perpendicular magnetic anisotropy (PMA). Here, based on first-principles calculations, we propose a multiferroic heterostructure composed of the room-temperature ferromagn…

High-quality Tungsten-doped Vanadium Dioxide Thin Films Fabricated in an Extremely Low-oxygen Furnace Environment
Vishwa Krishna Rajan, Ken Araki, Robert Y. Wang, Liping Wang
https://arxiv.org/abs/2509.01956

High-quality Tungsten-doped Vanadium Dioxide Thin Films Fabricated in an Extremely Low-oxygen Furnace Environment
This work reports the fabrication and characterization of high-quality tungsten-doped vanadium dioxide (WxV1-xO2, x = 0~3 at. %) by thermal oxidation of sputtered tungsten-vanadium alloyed thin films with different atomic percentages and high-temperature annealing in an extremely low oxygen atmosphere (5 to 20 ppm) along with reduction of surface over-oxides in high vacuum (1 mPa). Oxidation parameters such as temperature, time and nitrogen purging rate are first optimized for obtaining high qu…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach
Weiyi Gong, Tao Sun, Hexin Bai, Jeng-Yuan Tsai, Haibin Ling, Qimin Yan
…

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- BigBang-Proton Technical Report: Next-Word-Prediction is Scientific Multitask Learner
Hengkui Wu, et al.

exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials
Weiyi Xiaa, Maxim Moraru, Ying Wai Li, Cai-Zhuang Wang
https://arxiv.org/abs/2510.01170

exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials
Exascale computing is transforming the field of materials science by enabling simulations of unprecedented scale and complexity. We present exa-AMD, an open-source, high-performance simulation code specifically designed for accelerated materials discovery on modern supercomputers. exa-AMD addresses the computational challenges inherent in large-scale materials discovery by employing task-based parallelization strategies and optimized data management tailored for high performance computers. The …

High-Pressure DFT Study of BeX (X = S, Se, Te): Phonon Spectra, Optical Properties, and Thermodynamic Stability for Advanced Optoelectronic Applications
Muhammad Shahzad, Sikander Azam, Syed Awais Ahmad, Ming Li
https://arxiv.org/abs/2510.01056

High-Pressure DFT Study of BeX (X = S, Se, Te): Phonon Spectra, Optical Properties, and Thermodynamic Stability for Advanced Optoelectronic Applications
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were performed using density functional theory (DFT) within the Generalized Gradient Approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) functional, as implemented in the CASTEP code. Phonon dispersion analyses confirm the dynamical stability of all compounds acros…

Deterministic Detection of Single Ion Implantation
Mason Adshead, Lok Kan Wan, Maddison Coke, Richard J Curry
https://arxiv.org/abs/2510.01035 https://arxi…

Deterministic Detection of Single Ion Implantation
Single ion implantation using focused ion beam systems enables high spatial resolution and maskless doping for rapid and scalable engineering of materials for quantum technologies, particularly qubits and colour centres in solid-state hosts. In such applications, the confidence with which a single ion can be deterministically implanted is crucial, and so the efficiency of the detection mechanism is a vital parameter. Here, we present a study of the single-ion detection efficiency for a variety …

Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT
Ahmad Ali, Haris Haider, Sikander Azam, Muhammad Talha, Muhammad Jawad, Imran Shakir
https://arxiv.org/abs/2510.00955

Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT
We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and thermodynamically stable, exhibiting negative formation energies of -2.6 eV (Sc2BeS4) and -2.2 eV (Sc2BeSe4). They feature direct band gaps of 1.8 eV and 1.2 eV, respectively, within the TB-mBJ approximation, indicating strong visible-light absorption. Optical analysis …

Determining the Density of In-gap States in Organic Semiconductors: A Pitfall of Photoelectron Yield Spectroscopy
Ryotaro Nakazawa, Masaya Kitaoka, Ryota Kaimori, Manato Tateno, Runa Hoshikawa, Yuya Tanaka, Hisao Ishii
https://arxiv.org/abs/2510.00865

Determining the Density of In-gap States in Organic Semiconductors: A Pitfall of Photoelectron Yield Spectroscopy
Accurate determination of electronic states with low density in the bandgap (in-gap states) is crucial for understanding and optimizing the performance of organic optoelectronic devices. In the device research field, photoelectron yield spectroscopy (PYS) has been widely used to evaluate such states, and its derivative is commonly employed to estimate the density of states (DOS). However, low-energy photons in PYS can generate excitons and anions in organic semiconductors, raising questions abo…

Orbital-Engineered Spin Asymmetry and Multifunctionality in Eu-Activated CaAlSiN$_3$: A First-Principles Roadmap to Optical-Thermoelectric Fusion
Muhammad Tayyab, Faiq Umar, Sikander Azam, Qaiser Rafiq, Rajwali Khan, Muhammad Tahir Khan, Vineet Tirth, Ali Algahtani
https://arxiv.org/abs/2510.00863 …

Orbital-Engineered Spin Asymmetry and Multifunctionality in Eu-Activated CaAlSiN$_3$: A First-Principles Roadmap to Optical-Thermoelectric Fusion
Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles density functional theory (DFT) study, using the GGA+U approach, of pristine and Eu3+-doped CaAlSiN3 at doping levels of 8.5% and 17%. Electronic structure calculations show that Eu incorporation introduces localized 4f states within the band gap, leading to b…

Machine Learning Difference Charge Density
Xiwen Li, LiangLiang Hong, Yingwei Chen, Hongjun Xiang
https://arxiv.org/abs/2510.00788 https://arxiv.org/pdf/25…

Machine Learning Difference Charge Density
In density functional theory (DFT), the ground state charge density is the fundamental variable which determines all other ground state properties. Many machine learning charge density models are developed by prior efforts, which have been proven useful to accelerate DFT calculations. Yet they all use the total charge density (TCD) as the training target. In this work, we advocate predicting difference charge density (DCD) instead. We term this simple technique by $Δ$-SAED, which leverages the…

Material Synthesis 2025 (MatSyn25) Dataset for 2D Materials
Chengbo Li, Ying Wang, Qianying Wang, Zhizhi Tan, Haiqing Jia, Yi Liu, Li Qian, Nian Ran, Jianjun Liu, Zhixiong Zhang
https://arxiv.org/abs/2510.00776

Material Synthesis 2025 (MatSyn25) Dataset for 2D Materials
Two-dimensional (2D) materials have shown broad application prospects in fields such as energy, environment, and aerospace owing to their unique electrical, mechanical, thermal and other properties. With the development of artificial intelligence (AI), the discovery and design of novel 2D materials have been significantly accelerated. However, due to the lack of basic theories of material synthesis, identifying reliable synthesis processes for theoretically designed materials is a challenge. Th…

Three-fold Superstructured Superlattice HfN/HfAlN Thin Films for Enhanced Toughness
M. Lorentzon, R. Hahn, J. Palisaitis, H. Riedl, L. Hultman, J. Birch, N. Ghafoor
https://arxiv.org/abs/2510.00716

Three-fold Superstructured Superlattice HfN/HfAlN Thin Films for Enhanced Toughness
To simultaneously achieve high hardness and high toughness in protective coatings remains a fundamental challenge. Here, we harness the superlattice architecture to combine Koehler hardening while the coherent interfaces reduce the crack driving force and improve toughness, enabling coatings that are both hard and damage tolerant. We design and fabricate epitaxial HfN$_{1.33}$/Hf$_{0.76}$Al$_{0.24}$N$_{1.15}$ superlattices, deposited on MgO(001) substrates using low-energy, high-flux ion-assist…

Polarization Domain Mapping From 4D-STEM Using Deep Learning
Fintan G. Hardy, Sinead M. Griffin, Mariana Palos, Yaqi Li, Geri Topore, Aron Walsh, Michele Shelly Conroy
https://arxiv.org/abs/2510.00693 …

Polarization Domain Mapping From 4D-STEM Using Deep Learning
Polarization in ferroelectric domains arises from atomic-scale structural variations that govern macroscopic functionalities. The interfaces between these domains known as domain walls host distinct physical responses, making their identification and control critical. Four dimensional scanning transmission electron microscopy (4DSTEM) enables simultaneous acquisition of real and reciprocal-space information at the atomic scale, offering a powerful platform for domain mapping. However, conventio…

Possible evidence for Harper broadening in the yellow exciton series of Cu2O at ultrahigh magnetic fields
Zhuo Yang, Jinbo Wang, Yuto Ishii, Duncan K. Maude, Atsuhiko Miyata, Yasuhiro H. Matsuda
https://arxiv.org/abs/2510.00661

Possible evidence for Harper broadening in the yellow exciton series of Cu2O at ultrahigh magnetic fields
Hydrogen-like systems in ultra-high magnetic fields are of significant interest in interdisciplinary research. Previous studies have focused on the exciton wavefunction shrinkage under magnetic fields down to artificial crystal lattices (e.g., quantum wells, superlattices), where the effective mass approximation remains valid. However, further compression toward the natural crystal lattice scale remains experimentally challenging. In this study, we report magneto-absorption measurements on the …

FourPhonon_GPU: A GPU-accelerated framework for calculating phonon scattering rates and thermal conductivity
Ziqi Guo, Xiulin Ruan, Guang Lin
https://arxiv.org/abs/2510.00518 ht…

FourPhonon_GPU: A GPU-accelerated framework for calculating phonon scattering rates and thermal conductivity
Accurately predicting phonon scattering is crucial for understanding thermal transport properties. However, the computational cost of such calculations, especially for four-phonon scattering, can often be more prohibitive when large number of phonon branches and scattering processes are involved. In this work, we present FourPhonon_GPU, a GPU-accelerated framework for three-phonon and four-phonon scattering rate calculations based on the FourPhonon package. By leveraging OpenACC and adopting a …

Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
Shin Kiyohara, Chisa Shibui, Soungmin Bae, Yu Kumagai
https://arxiv.org/abs/2510.00513 h…

Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
Recent advances in materials informatics have expanded the number of synthesizable materials. However, screening promising candidates, such as semiconductors, based on defect properties remains challenging. This is primarily due to the lack of a general framework for predicting defect formation energies in multiple charge states from structural data. In this Letter, we present a protocol, namely data normalization, Fermi level alignment, and treatment of perturbed host states, and validate it b…

Orbital Altermagnetism
Mingxiang Pan, Feng Liu, Huaqing Huang
https://arxiv.org/abs/2510.00509 https://arxiv.org/pdf/2510.00509

Orbital Altermagnetism
We introduce the concept of \emph{orbital altermagnetism}, a symmetry-protected magnetic order of pure orbital degrees of freedom. It is characterized with ordered anti-parallel orbital magnetic moments in real space but momentum-dependent orbital band splittings, analogous to spin altermagnetism. Using a minimal tight-binding model with complex hoppings in a square-kagome lattice, we show that such order inherently arises from staggered loop currents, producing a $d$-wave-like orbital-momentum…

Atomic networks as highways for holes in oxygen-deficient amorphous oxides
Rafael Costa-Amaral, Yu Kumagai
https://arxiv.org/abs/2510.00473 https://arxiv.o…

Atomic networks as highways for holes in oxygen-deficient amorphous oxides
Oxygen-deficient amorphous tellurium oxides ($a$-TeO$_x$) have recently challenged the intrinsic hole mobility limits of amorphous oxides, with thin-film transistors reaching mobilities up to 15 cm$^{2}$V$^{-1}$s$^{-1}$ upon Se doping. However, the atomistic origins of this behavior, and its seeming contradiction with established semiconductor physics, have remained unresolved. Here, we combine machine-learning-accelerated ab initio molecular dynamics with hybrid-functional defect calculations …

Electrotoroidicity: New Paradigm for Transverse Electromagnetic Responses
Kai Du, Daegeun Jo, Xianghan Xu, Fei-Ting Huang, Ming-Hao Lee, Ming-Wen Chu, Kefeng Wang, David Vanderbilt, Hyun-Woo Lee, Sang-Wook Cheong
https://arxiv.org/abs/2510.00462

Electrotoroidicity: New Paradigm for Transverse Electromagnetic Responses
The exploration of transverse electromagnetic responses in solids with broken spatial-inversion (I) and/or time-reversal (T) symmetries has unveiled numerous captivating phenomena, including the (anomalous) Hall effect, Faraday rotations, non-reciprocal directional dichroism, and off-diagonal linear magnetoelectricity, all within the framework of magnetotoroidicity. Here, we introduce a novel class of transverse electromagnetic responses originating from electrotoroidicity in ferro-rotational (…

Microscopic origin of the magnetic easy-axis switching in Fe3GaTe2 under pressure
Jiaqi Li, Shuyuan Liu, Chongze Wang, Fengzhu Ren, Bing Wang, Jun-Hyung Cho
https://arxiv.org/abs/2510.00429

Microscopic origin of the magnetic easy-axis switching in Fe3GaTe2 under pressure
The two-dimensional layered ferromagnet Fe3GaTe2, composed of a Te-FeI-FeII/Ga-FeI-Te stacking sequence, hosts two inequivalent Fe sites and exhibits a high Curie temperature and strong out-of-plane magneticanisotropy, making it a promising platform for spintronic applications. Recent experiments have observed a pressure-induced switching of the magnetic easy axis from out-of-plane to in-plane near 10 GPa, though its microscopic origin remains unclear. Here, we employ first-principles calculati…

Metallic Oxides and the Overlooked Role of Bandwidth
Aurland K. Watkins, Anthony K. Cheetham, Ram Seshadri
https://arxiv.org/abs/2510.00424 https://arxiv.o…

Metallic Oxides and the Overlooked Role of Bandwidth
Oxides exhibiting metallic conduction are crucial for various applications, including fuel cells, battery electrodes, resistive and magnetoresistive materials, electrocatalysts, transparent conductors, and high-temperature superconductors. Oxides that approach metallicity also play significant roles in switching applications, where the metal-insulator transition phenomenon is utilized across a range of technologies. This perspective, motivated by the question of when oxides are metallic, employ…

Anomalous low-field magnetoresistance in Fe$_3$Ga$_4$ single crystals
Michelle E. Jamer, Gregory M. Stephen, Brandon Wilfong, Radhika Barua, Frank M. Abel, Steven P. Bennett, Joseph C. Prestigiacomo, Don Heiman, Dave Graf
https://arxiv.org/abs/2510.00408

Anomalous low-field magnetoresistance in Fe$_3$Ga$_4$ single crystals
Fe$_3$Ga$_4$ possesses a helical spin spiral with a complex competition between ferromagnetic and antiferromagnetic ground states. This competition generates multiple metamagnetic transitions that are governed by both applied magnetic field and temperature. At intermediate temperatures between T$_1$ (68 K) and T$_2$ (360 K), the ferromagnetically aligned spins transition to an antiferromagnetic spin spiral. In this study, magnetoresistance (MR) measurements are performed on an aligned single cr…