Tootfinder

Wurzelnder Bitterröhrling, leider nur bedingt essbar. Gefunden im Park oberhalb unserer Wohnung. Rote Liste?
#fungiverse #fungiworld

sp_primary_school: Primary school dynamic contacts (2009)
Two temporal networks of contacts among students and teachers at a primary school in Lyon, France, on consecutive days of in October 2009. Each network accumulates all contacts over the course of a single day; contacts were sampled at 20-second intervals.
This network has 242 nodes and 125773 edges.
Tags: Social, Offline, Weighted, Temporal, Metadata

https://www.open-flair.de/news/1314-registriere-dich-jetzt-fuers-green-camping

Charlie Kirk’s ex-employee talks about what it's like working for Turning Point & having a crisis of faith when you actually think for yourself, challenge the groupthink you're indoctrinated into & confront the worldview of the lemmings of your community.

In gut 10 Minuten startet die 131. Sitzung des 17. Landtags von Baden-Württemberg - mit einer Debatte zum Handwerk und einer zur Lage der Kommunen, und dann einer ganzen Reihe von Gesetzesbeschlüssen (NOOTS, anyone?) und Gesetzeseinbringungen. Stream und weitere Infos unter https://www.landtag-bw.de/

Future of Privacy Forum Appoints Four New Members to Its Board of Directors 
https://fpf.org/press-releases/future-of-privacy-forum-appoints-four-new-members-to-its-board-of-directors/

Efficient and Accurate Downfacing Visual Inertial Odometry
Jonas K\"uhne, Christian Vogt, Michele Magno, Luca Benini
https://arxiv.org/abs/2509.10021 https://

Efficient and Accurate Downfacing Visual Inertial Odometry
Visual Inertial Odometry (VIO) is a widely used computer vision method that determines an agent's movement through a camera and an IMU sensor. This paper presents an efficient and accurate VIO pipeline optimized for applications on micro- and nano-UAVs. The proposed design incorporates state-of-the-art feature detection and tracking methods (SuperPoint, PX4FLOW, ORB), all optimized and quantized for emerging RISC-V-based ultra-low-power parallel systems on chips (SoCs). Furthermore, by employin…

Ran the Gandy Dancer (gravel bike trail) Half Marathon on Saturday in Luck, Wisconsin. First-ever half marathon for me. A loose goal was under 2 hours and a 9-minute mile average for me (no idea what I was doing). I did it! I don't think I'll do a full, but maybe a half again someday. The scenery was gorgeous, and the weather was perfect 🔥
I seem fairly stable on medications for #LongCovid

Language Models Model Language
{\L}ukasz Borchmann
https://arxiv.org/abs/2510.12766 https://arxiv.org/pdf/2510.12766

Language Models Model Language
Linguistic commentary on LLMs, heavily influenced by the theoretical frameworks of de Saussure and Chomsky, is often speculative and unproductive. Critics challenge whether LLMs can legitimately model language, citing the need for "deep structure" or "grounding" to achieve an idealized linguistic "competence." We argue for a radical shift in perspective towards the empiricist principles of Witold Mańczak, a prominent general and historical linguist. He defines language not as a "system of sign…

aktuelles #Wetter #Behrendorf #Wische 15-10-2025 14:10
Temperatur: (min: 10,8C) 13,2C (max: 13,3C)
Feuchte: 82%
Luftdruck: 1024,6 hPa (langsam fallend)
Windrichtung: 302 Grad
W…

ORQ: Complex Analytics on Private Data with Strong Security Guarantees
Eli Baum, Sam Buxbaum, Nitin Mathai, Muhammad Faisal, Vasiliki Kalavri, Mayank Varia, John Liagouris
https://arxiv.org/abs/2509.10793

ORQ: Complex Analytics on Private Data with Strong Security Guarantees
We present ORQ, a system that enables collaborative analysis of large private datasets using cryptographically secure multi-party computation (MPC). ORQ protects data against semi-honest or malicious parties and can efficiently evaluate relational queries with multi-way joins and aggregations that have been considered notoriously expensive under MPC. To do so, ORQ eliminates the quadratic cost of secure joins by leveraging the fact that, in practice, the structure of many real queries allows us…

Les enfants issus d'OKC ont grandi dans le domaine isolé du Château des Soleils, dans les Alpes-de-Haute-Provence. Plusieurs d'entre eux racontent y avoir subi brimades, violences et viols. Malgré les plaintes déposées et une condamnation en Belgique, l'accusé coule des jours tranquilles en Espagne.

Miguel Ángel Russo passed away yesterday. Besides his sports achievements, he was loved and respected everywhere he go. And he died doing what he loved and being fully conscious about it, I can't think of a better way to leave this life.
Today, football is a little bit worse.
https://www.batimes.…

On vit dans un mauvais film lŠ :
- le Président annonce (sur Facebook, dans un document non signé et apparemment sans avoir les consultations requises) dissoudre l’Assemblée Nationale
- l’Assemblée Nationale destitue le Président par 130 voix sur 131
- des militaires forment un comité et affirment avoir pris le pouvoir
#MadagascarNotTheMovie

“Web is losing” is returning to my mind more often than I’d like
https://infrequently.org/2024/10/platforms-are-competitions/

Platform Strategy and Its Discontents
Alex Russell on browsers, standards, and the process of progress.

Upcoming online-also talk on chatbots this Friday!
Who: Merel Semeijn (Groningen)
What: *Botspeech? Bullshit!* -- on mental fictionalism applied to LLMs and 'uncaring users'
When: Friday, Oct 17th, 12.15-13.00 CEST
Where: Online and on-campus at Umeå University, as part of our AI centre's talk series
Abstract here:

#frAIday: Botspeech? Bullshit!

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Adhesive forces in droplet kinetic friction
McHale, Janahi, Barrio-Zhang, Wang, Chen, Wells, Ledesma-Aguilar

Open Webinar IIP – 28 ottobre 2025 – Diritto dei dati 2005-2025, lezioni apprese e strumenti operativi: un’unica rotta per l’impresa digitale
https://www.istitutoitalianoprivacy.it/202

AI-Assisted Physics-Informed Predictions of Degradation Behavior of Polymeric Anion Exchange Membranes
William Schertzer, Mohamed Al Otmi, Janani Sampath, Ryan P. Lively, Rampi Ramprasad
https://arxiv.org/abs/2510.12655

AI-Assisted Physics-Informed Predictions of Degradation Behavior of Polymeric Anion Exchange Membranes
The global transition to hydrogen-based energy infrastructures faces significant hurdles. Chief among these are the high costs and sustainability issues associated with acid-based proton exchange membrane fuel cells. Anion exchange membrane (AEM) fuel cells offer promising cost-effective alternatives, yet their widespread adoption is limited by rapid degradation in alkaline environments. Here, we develop a framework that integrates mechanistic insights with machine learning, enabling the identi…

aktuelles #Wetter #Behrendorf #Wische 14-09-2025 21:05
Temperatur: (min: 11,5C) 12,4C (max: 18,8C)
Feuchte: 89%
Luftdruck: 1013,5 hPa (gleichbleibend)
Windrichtung: N/A Grad

Lol how they had to change Leclerc's #2 billboard #BrazilGP

RE: https://festiverse.de/@marek/114598517248961071
Festiverse nun auch auf Version 4.5.0

Strain-induced multiferroicity in Cr1/3NbS2
Y. Sun, Y. Ahn, D. Sapkota, H. S. Arachchige, R. Xue, S. Mozaffari, D. G. Mandrus, L. Zhao, J. Orenstein, V. Sunko
https://arxiv.org/abs/2510.11619

Strain-induced multiferroicity in Cr1/3NbS2
Multiferroic materials, in which electric polarization and magnetic order coexist and couple, offer rich opportunities for both fundamental discovery and technology. However, multiferroicity remains rare due to conflicting electronic requirements for ferroelectricity and magnetism. One route to circumvent this challenge is to exploit the noncollinear ordering of spin cycloids, whose symmetry permits the emergence of polar order. In this work, we introduce another pathway to multiferroic order i…

Anonymous leadership and stochastic resonance in collectives of self-propelled robots
Manuel Dizenhaus, Franco De Simone, German A. Patterson
https://arxiv.org/abs/2510.12580 ht…

Anonymous leadership and stochastic resonance in collectives of self-propelled robots
We investigate the influence of an anonymous leader on a collective of self-propelled robots using Kilobot experiments and numerical simulations. A single leader alternated deterministically between clockwise and counterclockwise motion, while the other robots followed a stochastic majority rule. Although the leader does not change global order, it induces correlations with the collective response that peak at intermediate perturbation levels, resembling stochastic resonance. Simulations confir…

A great article on the actual role of commercial space companies.
In space, nobody can hear you budget by Sinéad O’Sullivan
https://www.ft.com/content/1317155e-9a5e-4099-9a67-407d83bb76fb?sharetype=blocked

Deterministic hBN bubbles as a versatile platform for studies on single-photon emitters
Piotr Tatarczak, Tomasz F\k{a}s, Jan Paw{\l}owski, Aleksandra Krystyna D\k{a}browska, Jan Suffczy\'nski, Piotr Wr\'obel, Andrzej Wysmo{\l}ek, Johannes Binder
https://arxiv.org/abs/2510.11610

Deterministic hBN bubbles as a versatile platform for studies on single-photon emitters
Single-photon emitters (SPEs) in two-dimensional materials are highly promising candidates for quantum technologies. SPEs in hexagonal boron nitride (hBN) have been widely investigated, but mostly in exfoliated or powder samples that require an activation process, making it difficult to compare studies and reproduce results. Here, we address this problem and propose a platform based on large-area metaloraganic vapour phase epitaxy (MOVPE)-grown hBN, which combines reproducibility and scalabilit…

Generalized Fokker-Planck equation for the active Brownian motion
Sanju S Pillai, M Muhsin, M Sahoo
https://arxiv.org/abs/2510.12240 https://arxiv.org/pdf/…

Generalized Fokker-Planck equation for the active Brownian motion
We investigate the dynamics of an inertial active Ornstein-Uhlenbeck particle suspended in a non-Markovian environment. The particle is additionally subjected to external forces, such as harmonic confinement and a magnetic field. Motivated by the importance of understanding the non-Markovian behavior of complex environments, we examine the impact of a viscoelastic medium by employing the Jeffrey fluid framework for modeling the particle motion, which effectively captures both viscous and elasti…

Ab-initio calculation of magnetic exchange interactions using the spin-spiral method in VASP: Self-consistent versus magnetic force theorem approaches
Umit Dogan Daglum, Maria Stamenova, Ersoy Sasioglu, Stefano Sanvito
https://arxiv.org/abs/2510.11603

Ab-initio calculation of magnetic exchange interactions using the spin-spiral method in VASP: Self-consistent versus magnetic force theorem approaches
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using representative 3d ferromagnets (Fe, Co, Ni) and Mn-based full Heusler compounds, we compute magnon dispersion relations directly from spin-spiral total energies and extract real-space Heisenberg exchange parameters via Fourier transformation. Curie temperatures…

Optimal run-tumble navigation in disordered landscapes
Yang Bai, Caiyun He, Weirong Liu, Songtao Cheng, Pan Chu, Liang Luo, Chenli Liu, Xiongfei Fu
https://arxiv.org/abs/2510.12106

Optimal run-tumble navigation in disordered landscapes
Active navigation in disordered media is governed by the interplay between self-propulsion and environmental constraints. Using the chemotaxis of E. coli in agar gels as a model system, we uncover a universal trade-off between persistence and obstacle avoidance that dictates optimal search strategies. We find that populations evolving under pressure for rapid expansion adapt by shortening their mean run time (τ_f), counter to the intuition that longer runs always favor faster migration. Contro…

Effects of strain on the stability of the metallic rutile and insulating M1 phases of vanadium dioxide
Peter Mlkvik, Lena Geistlich, Nicola A. Spaldin, Claude Ederer
https://arxiv.org/abs/2510.11480

Effects of strain on the stability of the metallic rutile and insulating M1 phases of vanadium dioxide
We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide (VO$_2$), with particular emphasis on its effect on the relative stability of the metallic rutile and the insulating monoclinic M1 phases. We consider various strain conditions that can be related to epitaxial strain present in VO$_2$ films grown on different lattice planes. Our calculations confirm the dominant role of $c$ axis strain, i.e., along the…

Modelling of magnetic vortex microdisc dynamics under varying magnetic field in biological viscoelastic environments
Andrea Vison\`a, Robert Morel, H\'el\`ene Joisten, Bernard Dieny, Alice Nicolas
https://arxiv.org/abs/2510.11906

Modelling of magnetic vortex microdisc dynamics under varying magnetic field in biological viscoelastic environments
Magnetically driven microparticles provide a versatile platform for probing and manipulating biological systems, yet the physical framework governing their actuation in complex environments remains only partially explored. Within the field of cellular magneto-mechanical stimulation, vortex microdiscs have emerged as particularly promising candidates for developing novel therapeutic approaches. Here, we introduce a simplified two-dimensional model describing the magneto-mechanical response of su…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Machine Learning-Driven Insights into Excitonic Effects in 2D Materials
Ahsan Javed, Sajid Ali

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Lattice Instabilities Along the Transformation from Hexagonal to Cuboidal Structures in Hard- and...
Robles-Navarro, Cooper, Hauser, Zehetmair, Smits, Schwerdtfeger

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Multi-objective Bayesian Optimization with Human-in-the-Loop for Flexible Neuromorphic Electronic...
Benius Dunn, Javier Meza-Arroyo, Armi Tiihonen, Mark Lee, Julia …

Two-Dimensional Altermagnetic Iron Oxyhalides: Real Chern topology and Valley-Spin-Lattice coupling
Yong-Kun Wang, Si Li, Shengyuan A. Yang
https://arxiv.org/abs/2510.12748 http…

Two-Dimensional Altermagnetic Iron Oxyhalides: Real Chern topology and Valley-Spin-Lattice coupling
Altermagnets, a novel class of collinear magnetic materials, exhibit unique spin-split band structures, yet topological insulating states in intrinsic altermagnetic systems are rare. Here, we identify monolayer Fe$_2X_2$O ($X$ = Cl, Br, I) as a new family of 2D altermagnetic real Chern insulators. These materials display robust $d$-wave altermagnetic ordering, semiconducting band gaps, and nontrivial real Chern numbers per spin channel, yielding spin-polarized topological corner modes. They als…

Oxygen-vacancy-induced Raman softening in the catalyst Fe$_2$(MoO$_4$)$_3$
Young-Joon Song, Roser Valent\'i
https://arxiv.org/abs/2510.12746 https://ar…

Oxygen-vacancy-induced Raman softening in the catalyst Fe$_2$(MoO$_4$)$_3$
Although iron molybdate (Fe$_2$(MoO$_4$)$_3$) has been commercially utilized for the production of formaldehyde from methanol via oxidative dehydrogenation, the detailed mechanism during the catalytic process remains unclear. Recent operando Raman and impedance measurements of the reaction suggested that the bulk region of Fe$_2$(MoO$_4$)$_3$ acts as a reservoir of oxygen atoms that can migrate to the surface to participate in catalysis. This conclusion was drawn from the observed significant r…

Formation of C-centers in Si-based systems by light ion irradiation
Carolina Crosta, Riccardo Nardin, Patrick Daoust, Stefano Achilli, Ian Colombo, Matteo Campostrini, Emiliano Bonera, Jacopo Pedrini, Oussama Moutanabbir, Valentino Rigato, Fabio Pezzoli
https://arxiv.org/abs/2510.12690

Formation of C-centers in Si-based systems by light ion irradiation
Atomic-scale crystal defects in Si are quantum-light sources offering tantalizing integration with existing photonic technologies. Yet, the controlled creation of near-infrared color centers for long- haul quantum communication and information still remains a challenge. In this work, we utilize light ions, such as H+ and He+, to gently generate quantum emitters in a crystalline Si matrix. Temperature-dependent photoluminescence measurements demonstrate the presence of optically-active defects, …

Escape-Induced Temporally Correlated Noise Driven Universality Crossover
Mrinal Manna, Sourav Mukherjee, Soumen Giri, Pramod Bhakuni, Sajal Barman, Arnab Kumar Pariari, Anil Gome, Markus Hucker, V. Raghavendra Reddy, Anupam Roy, Sudipta Roy Barman, Smarajit Karmakar, Chandana Mondal, Rajib Batabyal
https://arxiv.org/abs/2510.12593

Escape-Induced Temporally Correlated Noise Driven Universality Crossover
Universal behavior in far-from-equilibrium systems is driven by interactions between transport processes and noise structure. The Kardar-Parisi-Zhang (KPZ) framework predicts that extensions incorporating conserved currents or temporally correlated noise give rise to distinct growth morphologies and universality classes, yet direct experimental realization has remained elusive. Here, we report atomically resolved Sn thin-film growth on Sb-doped MnBi$_2$Te$_4$, revealing a sharp dynamical crosso…

Anharmonic Effects in Ge2Sb2Te5 and Consequences on Thermodynamic Stability
Owain T. Beynon, Adham Hashibon
https://arxiv.org/abs/2510.12526 https://arxiv.…

Anharmonic Effects in Ge2Sb2Te5 and Consequences on Thermodynamic Stability
Chalcogenide materials are an important class of phase change material (PCMs) owing to their employment in digital memory solutions. Chalgogenide materials have applications in phase change random access memory (PCRAM) due to their ability to reversibly cycle between crystalline and amorphous states, and of these materials Ge2Sb2Te5 (GST) is of particular interest due to its speed, stability and low crystallisation temperatures. GST possesses two stable crystalline polymorphs, cubic and hexagon…

Two-Dimensional Na2LiAlP2 crystal for high-performance field-effect transistors
Run-Jie Peng, Xing-Yu Wang, Jun-Hui Yuan, Nian-Nian Yu, Kan-Hao Xue, Jiafu Wang, Pan Zhang
https://arxiv.org/abs/2510.12473

Two-Dimensional Na2LiAlP2 crystal for high-performance field-effect transistors
High-performance, low-power transistors are core components of advanced integrated circuits, and the ultimate limitation of Moore's law has made the search for new alternative pathways an urgent priority. Two-dimensional (2D) materials have become the most promising exploration target due to their exceptional electronic properties and scalability. In this work, we conducted device transport research on the previously proposed 2D quaternary semiconductor Na2LiAlP2 using the non-equilibrium Green…

Self-attention enabled quantum path analysis of high-harmonic generation in solids
Cong Zhao, Xiaozhou Zou
https://arxiv.org/abs/2510.12443 https://arxiv.o…

Self-attention enabled quantum path analysis of high-harmonic generation in solids
High-harmonic generation (HHG) in solids provides a powerful platform to probe ultrafast electron dynamics and interband--intraband coupling. However, disentangling the complex many-body contributions in the HHG spectrum remains challenging. Here we introduce a machine-learning approach based on a Transformer encoder to analyze and reconstruct HHG signals computed from a one-dimensional Kronig--Penney model. The self-attention mechanism inherently highlights correlations between temporal dipole…

Defect Passivation and F\"orster-Type Energy Exchange in H2Pc-TMD Organic-Inorganic Heterostructures
\v{S}imun Mandi\'c, Ana Senki\'c, Nata\v{s}a Vuji\v{c}i\'c
https://arxiv.org/abs/2510.12437

Defect Passivation and Förster-Type Energy Exchange in H2Pc-TMD Organic-Inorganic Heterostructures
Organic - inorganic heterostructures (HS) combine the strong light absorption and exciton generation capabilities of organic molecules with the unique excitonic properties of layered transition metal dichalcogenides (TMDs), where the interfacial band alignment dictates the optical response. In this work, we investigate the influence of H2Pc molecules on CVD-grown MoS2 and WS2 monolayers using correlative microscopy techniques - Kelvin probe force microscopy (KPFM), photoluminescence (PL), and R…

Controlling Magnetism in the 2D van der Waals Antiferromagnet CrPS$_4$ via Ion Intercalation
Alberto M. Ruiz, Diego L\'opez-Alcal\'a, Gonzalo Rivero-Carracedo, Andrei Shumilin, Jos\'e J. Baldov\'i
https://arxiv.org/abs/2510.12371

Controlling Magnetism in the 2D van der Waals Antiferromagnet CrPS$_4$ via Ion Intercalation
Two-dimensional van der Waals (vdW) magnetic materials are versatile platforms for tailoring electronic and magnetic properties, in which the insertion of chemical species into their interlayer gaps offers a powerful route to engineer magnetism. Here, we focus on the A-type antiferromagnetic semiconductor CrPS$_4$ (T$_N$ = 38 K) and investigate its electronic and magnetic properties upon intercalation of lithium (Li$^+$) and organic tetrabutylammonium (TBA$^+$) ions using first-principles calcu…

Two-Dimensional Altermagnetism in Epitaxial CrSb Ultrathin Films
Keren Li, Yuzhong Hu, Yue Li, Ruohang Xu, Heping Li, Kun Liu, Chen Liu, Jincheng Zhuang, Yee Sin Ang, Jiaou Wang, Haifeng Feng, Weichang Hao, Yi Du
https://arxiv.org/abs/2510.12344

Two-Dimensional Altermagnetism in Epitaxial CrSb Ultrathin Films
Altermagnets constitute an emerging class of collinear magnets that exhibit zero net magnetization yet host spin-split electronic bands arising from non-relativistic spin-space-group symmetries. Realization of altermagnetism in the two-dimensional (2D) limit remains an outstanding challenge because dimensional reduction suppresses kZ dispersion and destabilizes the symmetry operations essential for spin compensation. Here, we demonstrate genuine 2D altermagnetism in epitaxial unit-cell-thin fil…

Generative Diffusion Model DiffCrysGen Discovers Rare Earth-Free Magnetic Materials
Sourav Mal, Nehad Ahmed, Subhankar Mishra, Prasenjit Sen
https://arxiv.org/abs/2510.12329 htt…

Generative Diffusion Model DiffCrysGen Discovers Rare Earth-Free Magnetic Materials
Efficient exploration of the vast chemical space is a fundamental challenge in materials discovery, particularly for designing functional inorganic crystalline materials with targeted properties. Diffusion-based generative models have emerged as a powerful route, but most existing approaches require domain-specific constraints and separate diffusion processes for atom types, atomic positions, and lattice parameters, adding complexity and limiting efficiency. Here, we present DiffCrysGen, a full…

Room temperature control of axial and basal antiferromagnetic anisotropies using strain
Jack Harrison, Junxiong Hu, Charles Godfrey, Jheng-Cyuan Lin, Tim A Butcher, J\"org Raabe, Simone Finizio, Hariom Jani, Paolo G Radaelli
https://arxiv.org/abs/2510.12222

Room temperature control of axial and basal antiferromagnetic anisotropies using strain
Antiferromagnetic materials are promising platforms for the development of ultra-fast spintronics and magnonics due to their robust magnetism, high-frequency relativistic dynamics, low-loss transport, and the ability to support topological textures. However, achieving deterministic control over antiferromagnetic order in thin films is a major challenge, due to the formation of multi-domain states stabilised by competing magnetic and destressing interactions. Thus, the successful implementation …

Spectroscopic Determination of Site-Selective Ligand Binding on Single Anisotropic Nanocrystals
Dong Le, Wade Shipley, Alexandria Do, Liya Bi, Yufei Wang, Krista P. Balto, Rourav Basak, Hans A. Bechtel, Stephanie N. Gilbert Corder, Ilya Mazalov, Tesa Manto, Reno Sammons, Yutong She, Fiona Liang, Ganesh Raghavendran, Joshua S. Figueroa, Shaowei Li, Tod A. Pascal, Andrea R. Tao, Alex Frano

Spectroscopic Determination of Site-Selective Ligand Binding on Single Anisotropic Nanocrystals
Organic surface ligands are integral components of nanocrystals and nanoparticles that have a strong influence on their physicochemical properties, their interaction with the environment, and their ability to self-assemble and order into higher-order structures. These hybrid nanomaterials are tunable with applications in catalysis, directed self-assembly, next-generation optoelectronics, and chemical and quantum sensing. Critically, future advances depend on our ability to rationally engineer t…

Nanoscale surface morphology controls charge storage at stepped Pt-water interfaces
Matthew T. Darby, Muhammad Saleh, Marialore Sulpizi, Clotilde S. Cucinotta
https://arxiv.org/abs/2510.12176

Nanoscale surface morphology controls charge storage at stepped Pt-water interfaces
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled electrode potentials to model a realistic stepped Pt--water interface incorporating experimentally observed (111)$\times$(111) and (111)$\times$(100) edge motifs. This allows us to resolve, for the first time, the site-specific structure, charge distribution, and ele…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Direct synthesis of single-crystal bilayer graphene on dielectric substrate
Tan, Xing, Fang, Huang, Wu, Zhang, Wang, Chen, Chen

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Quantum Langevin Dynamics
Mohammad Attrash, Roi Baer

Topological superconductivity in a dimerized Kitaev chain revealed by nonlocal transport
Rafael Pineda Medina, Pablo Burset, William J. Herrera
https://arxiv.org/abs/2509.10412 …

Topological superconductivity in a dimerized Kitaev chain revealed by nonlocal transport
Artificial Kitaev chains engineered from semiconducting quantum dots coupled by superconducting segments offer a promising route to realize and control Majorana bound states for topological quantum computation. We study a dimerized Kitaev chain--equivalent to a superconducting Su-Schrieffer-Heeger model--and analyze the behavior of the resulting two coupled chains. We show that interference between Majorana edge modes from each chain gives rise to observable signatures in nonlocal conductance. …

OpenCSP: A Deep Learning Framework for Crystal Structure Prediction from Ambient to High Pressure
Yinan Wang, Xiaoyang Wang, Zhenyu Wang, Jing Wu, Jian Lv, Han Wang
https://arxiv.org/abs/2509.10293

OpenCSP: A Deep Learning Framework for Crystal Structure Prediction from Ambient to High Pressure
High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded stress accuracy at tens to hundreds of gigapascals and sparse coverage of pressure-stabilized stoichiometries and dense coordination motifs. Here, we introduce OpenCSP, a machine learning framework for CSP tasks spanning ambient to high-pressure conditions. …

Interplay of vibrational, electronic, and magnetic states in CrSBr
Daria I. Markina, Priyanka Mondal, Lukas Krelle, Sai Shradha, Mikhail M. Glazov, Regine von Klitzing, Kseniia Mosina, Zdenek Sofer, Bernhard Urbaszek
https://arxiv.org/abs/2509.10267

Interplay of vibrational, electronic, and magnetic states in CrSBr
The van der Waals antiferromagnet CrSBr exhibits coupling of vibrational, electronic, and magnetic degrees of freedom, giving rise to distinctive quasi-particle interactions. We investigate these interactions across a wide temperature range using polarization-resolved Raman spectroscopy at various excitation energies, complemented by optical absorption and photoluminescence excitation (PLE) spectroscopy. Under 1.96 eV excitation, we observe pronounced changes in the A$_g^1$, A$_g^2$, and A$_g^3…

Competitive Adsorption of Toluene and Water in MFI-type Zeolites
Gavriel Arbiv, Sambhu Radhakrishnan, Alysson F. Morais, C. Vinod Chandran, Dries Vandenabeele, Dirk Dom, Karel Duerinckx, Christine E. A. Kirschhock, Eric Breynaert
https://arxiv.org/abs/2509.10219

Competitive Adsorption of Toluene and Water in MFI-type Zeolites
Competitive adsorption is a major challenge in understanding catalytic activity, selectivity and reaction mechanisms in confined environments such as zeolites. This study investigated competitive adsorption in MFI-type zeolites (ZSM-5) using solid-state NMR, focusing on the interplay between toluene and water. Quantitative 1H NMR spectroscopy identified three distinct populations of adsorbed toluene evolving with increasing toluene loading. The adsorption behavior was consistent across a series…

Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
Guilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira, Humberto R. Gutierrez, Marcelo L. Pereira Junior, Douglas S. Galv\~ao
https://arxiv.org/abs/2509.10207

Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular adsorbates. Motivated by these aspects, we have investigated using first-principles methods the magnetic properties induced by azanide (NH$_2$) and ammonia (NH$_3$) adsorption on defective monolayers of Molybdenum Disulfide (MoS$_2$) and Diselenide(MoSe$_2$). Spin-p…

Spectroscopy and transport of nonpolarons in silicon and germanium: the influence of doping and temperature
Raveena Gupta, Joao Abreu, Matthieu J. Verstraete
https://arxiv.org/abs/2509.10192

Spectroscopy and transport of nonpolarons in silicon and germanium: the influence of doping and temperature
We perform a first-principles investigation of electron-phonon interactions in silicon and germanium, uncovering distinct non-polaronic spectral and transport fingerprints in these archetypal covalent semiconductors. Using many-body perturbation theory with the retarded cumulant expansion, we compute quasiparticle energies, lifetimes, and phonon satellites beyond the Dyson-Migdal approximation. Short-range crystal fields dominate coupling in both materials, yet their low-temperature spectral fi…

Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
I. M. F\'elix, B. Ipaves, R. B. de Oliveira, L. A. Ribeiro Junior, L. S. Rocha, M. L. Pereira Junior, D. S. Galv\~ao, R. M. Tromer
https://arxiv.org/abs/2509.10191

Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we proposed three novel three-dimensional (3D) PG allotropes, named 3D-PG-$α$, -$β$, and -$γ$, engineered through biaxial strain and controlled compression of 2D PG layers. Comprehensive stability analyses, including phonon dispersion and ab initio molecular d…

Resolving the Bulk-Boundary Correspondence Paradox on Low-Symmetry Surfaces of Weyl Semimetals
Cong Li, Zhilong Yang, Hongxiong Liu, Magnus H. Berntsen, Francesco Scali, Dibya Phuyal, Jianfeng Zhang, Timur K. Kim, Jacek Osiecki, Balasubramanian Thiagarajan, Youguo Shi, Tao Xiang, Quansheng Wu, Oscar Tjernberg
https://arxiv.org/abs/2509.101…

Resolving the Bulk-Boundary Correspondence Paradox on Low-Symmetry Surfaces of Weyl Semimetals
Low-symmetry surfaces of topological semimetals offer access to boundary phenomena hidden on conventional facets, yet systematic studies remain scarce due to experimental challenges and the lack of a general framework for reconciling bulk and surface periodicities. Here, we investigate the (103) surface of the Weyl semimetal NdAlSi using angle resolved photoemission spectroscopy and density functional theory. The (103) surface is an example of a low symmetry surface that presents an apparent pa…

Unveiling the Role of Solvents in DBTTF:HATCN Ternary Cocrystals
Ana M. Valencia, Lisa Schraut-May, Marie Siegert, Sebastian Hammer, Beatrice Cula, Alexandra Friedrich, Holger Helten, Jens Pflaum, Caterina Cocchi, Andreas Opitz
https://arxiv.org/abs/2509.09998

Unveiling the Role of Solvents in DBTTF:HATCN Ternary Cocrystals
Donor-acceptor (D:A) cocrystals offer a promising platform for next-generation optoelectronic applications, but the impact of residual solvent molecules on their properties remains an open question. We investigate six novel D:A cocrystals of dibenzotetrathiafulvalene (DBTTF) and 1,4,5,8,9,11-hexaazatriphenylenehexacarbo-nitrile (HATCN), prepared via solvent evaporation, yielding 1:1 molar ratios, and horizontal vapor deposition, resulting in solvent-free 3:2 cocrystals. Combining spectroscopy a…

Elemental Frequency-Based Supervised Classification Approach for the Search of Novel Topological Materials
Zodinpuia Ralte, Ramesh Kumar, Mukhtiyar Singh
https://arxiv.org/abs/2509.09978

Elemental Frequency-Based Supervised Classification Approach for the Search of Novel Topological Materials
The machine learning based approaches efficiently solves the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often requires lots of computing power or is limited by the crystalline symmetries. In this study, we present frequency-based statistical descriptors for machine learning-driven topological material's classification that is independent of crystallographic symmetr…

Scaling High-Performance Nanoribbon Transistors with Monolayer Transition Metal Dichalcogenides
Tara Pe\~na, Anton E. O. Persson, Andrey Krayev, \'Ashildur Fri{\dh}riksd\'ottir, Kathryn Neilson, Zhepeng Zhang, Anh Tuan Hoang, Jerry A. Yang, Lauren Hoang, Andrew J. Mannix, Paul C. McIntyre, Eric Pop
https://arxiv.org/abs/2509.09964

Scaling High-Performance Nanoribbon Transistors with Monolayer Transition Metal Dichalcogenides
Nanoscale transistors require aggressive reduction of all channel dimensions: length, width, and thickness. While monolayer two-dimensional semiconductors (2DS) offer ultimate thickness scaling, good performance has largely been achieved only in micrometer-wide channels. Here, we demonstrate both $\it{n}$- and $\it{p}$-type nanoribbon transistors based on monolayer 2DS, fabricated using a multi-patterning process, reaching channel widths down to 25 nm and lengths down to 50 nm. 'Anchored' conta…

Predicting void nucleation in microstructure with convolutional neural networks
Abhijith Thoopul Anantharanga, Jackson Plummer, Saryu Fensin, Brandon Runnels
https://arxiv.org/abs/2509.09938

Predicting void nucleation in microstructure with convolutional neural networks
Void nucleation in ductile materials subjected to high strain-rate loading remains a critical yet elusive phenomenon to understand. Traditional methods to understand void nucleation typically rely on experiments and molecular dynamics and do not capture the underlying factors leading to void nucleation. In this study, a convolutional neural network, specifically a U-Net enhanced with attention gates is developed, to predict void nucleation probability in pristine tantalum microstructures. The a…

Evolution from Topological Dirac Metal to Flat-band-Induced Antiferromagnet in Layered KxNi4S2 (0<=x<=1)
Hengdi Zhao, Xiuquan Zhou, Hyowon Park, Tianqi Deng, Brandon Wilfong, Alann P. Au II, Samuel E. Pate, Craig M. Brown, Hui Wu, Tushar Bhowmick, Tessa McNamee, Ravhi Kumar, Yu-Sheng Chen, Zhi-Li Xiao, Russell Hemley, Weizhao Cai, Shanti Deemyad, Duck-Young Chung, Stephan Rosenkranz, Mercouri G. Kanatzidis

Evolution from Topological Dirac Metal to Flat-band-Induced Antiferromagnet in Layered KxNi4S2 (0<=x<=1)
Condensed matter systems with coexisting Dirac cones and flat bands, and a switchable control between them within a single system, are desirable but remarkably uncommon. Here we report a layered quantum material system, KxNi4S2 (0 <= x <= 1), that simultaneously hosts both characteristics without involving typical Kagome/honeycomb lattices. Enabled by a topochemical K-deintercalation process, the Fermi surface can be fine-tuned continuously over a wide range of energies. Consequently, a non-mag…

CaCd$_2$P$_2$: A Visible-Light Absorbing Zintl Phosphide Stable under Photoelectrochemical Water Oxidation
Guillermo L. Esparza, Zhenkun Yuan, Muhammad Rubaiat Hasan, Yagmur Coban, Gideon Kassa, Vivek Shastry Devalla, Tejas Nivarty, Jack R. Palmer, Jifeng Liu, Kirill Kovnir, Geoffroy Hautier, David P Fenning
https://arxiv.org/abs/2509.0980…

CaCd$_2$P$_2$: A Visible-Light Absorbing Zintl Phosphide Stable under Photoelectrochemical Water Oxidation
A key bottleneck to solar fuels is the absence of stable and strongly absorbing photoelectrode materials for the oxygen evolution reaction (OER). Modern approaches generally trade off between stable but weakly absorbing materials, such as wide bandgap oxides, or strongly absorbing materials that rely on encapsulation for stability and are weakly catalytic, such as the III-V family of semiconductors. Of interest are materials like transition metal phosphides, such as FeP$_2$, that are known to u…

[2025-09-15 Mon (UTC), 14 new articles found for cond-mat.mtrl-sci Materials Science]
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Detective quantum efficiency based comparison of HRTEM and ptychography phase imaging
Felix Bennemann, Angus I. Kirkland, David A. Muller, Peter Nellist
https://arxiv.org/abs/2509.12037

Detective quantum efficiency based comparison of HRTEM and ptychography phase imaging
High-resolution transmission electron microscopy (HRTEM) is an important method for imaging beam sensitive materials often under cryo conditions. Electron ptychography in the scanning transmission electron microscope (STEM) has been shown to reconstruct low-noise phase data at a reduced fluence for such materials. This raises the question of whether ptychography or HRTEM provides a more fluence-efficient imaging technique. Even though the transfer function is a common metric for evaluating the …

Tuning the Magnetic Anisotropy Energy of MoS$_2$-supported Mn$_{12}$ complexes by Electric Field: A First-Principles Study
Shuanglong Liu, Adam V. Bruce, Dmitry Skachkov, James N. Fry, Hai-Ping Cheng
https://arxiv.org/abs/2509.12020

Tuning the Magnetic Anisotropy Energy of MoS$_2$-supported Mn$_{12}$ complexes by Electric Field: A First-Principles Study
In this work, we examine low-energy adsorption configurations of four dodecanuclear manganese single-molecule magnets [Mn$_{12}$O$_{12}$(O$_2$CR)$_{16}$(H$_2$O)$_4$] (Mn$_{12}$), where the ligand R being H, CH$_3$, CHCl$_2$ or C$_6$H$_5$, on a molybdenum disulfide (MoS$_2$) monolayer using force field and density functional theory calculations. The van der Waals interaction is shown to be crucial for determining the adsorption energy. Some electrons transfer from the substrate to the molecules …

Orchestration of Heterogeneous Experimental Machines via ROS2 for Automated Bulk Intermetallic Synthesis
Wei-Sheng Wang, Kensei Terashima, Yoshihiko Takano
https://arxiv.org/abs/2509.12011

Orchestration of Heterogeneous Experimental Machines via ROS2 for Automated Bulk Intermetallic Synthesis
With advances in informatics applied to materials science, predicting the physical properties of numerous materials has become increasingly feasible, creating a growing demand for their experimental validation. It has been expected that the integration of robotic systems into experimental materials science excels at efficiently performing repetitive and time-consuming tasks without the need for human intervention, thus significantly increasing throughput and reducing the risk of human error, wh…

Signatures of Chiral Phonons in MnPS$_3$ from first principles
Banhi Chatterjee, Peter Kratzer
https://arxiv.org/abs/2509.11879 https://arxiv.org/pdf/2509.…

Signatures of Chiral Phonons in MnPS$_3$ from first principles
Two-dimensional (2D) materials may host circular phonons, considered as chiral if the presence of a substrate breaks mirror symmetry. In 2D transition metal dichalcogenide (TMDC) monolayers lacking inversion symmetry, phonons with a given chirality can be observed in the non-equilibrium state triggered by optical excitations using circularly polarized light. Backed by first-principles calculations, we present the antiferromagnetic semiconductor MnPS$_3$ with a hexagonal crystal structure and ba…

Descriptor and Graph-based Molecular Representations in Prediction of Copolymer Properties Using Machine Learning
Elaheh Kazemi-Khasragh, Roc\'io Mercado, Carlos Gonzalez, Maciej Haranczyk
https://arxiv.org/abs/2509.11874

Descriptor and Graph-based Molecular Representations in Prediction of Copolymer Properties Using Machine Learning
Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of candidates with favorable properties. In this study, we utilized two distinct representations of molecular ensembles to predict the seven different physical polymer properties copolymers using machine learning: we used a random forest (RF) model to predict polymer pro…

Effects of training machine-learning potentials for radiation damage simulations using different pseudopotentials
A. Fellman, J. Byggm\"astar, F. Granberg, F. Djurabekova, K. Nordlund
https://arxiv.org/abs/2509.11813

Effects of training machine-learning potentials for radiation damage simulations using different pseudopotentials
Machine learning (ML) has become a commonplace approach in the development of interatomic potentials for molecular dynamics simulations, and its use also for radiation effect modelling is increasing. In this work, we investigate the effects of training ML potentials to density functional theory data calculated with different pseudopotentials in nickel. We look in detail at the differences that appear in radiation damage simulations. The use of a "harder" pseudopotential with semicore electrons …

Controlled growth of polar altermagnets via chemical vapor transport
Hiraka Haruhiro, Raktim Datta, Poonam Yadav, Anzar Ali, Suheon Lee, Matthias J. Gutmann, Duhee Yoon, Dirk Wulferding, Xianghan Xu, Moon-Ho Jo, Sang-Wook Cheong, Sungkyun Choi
https://arxiv.org/abs/2509.11716

Controlled growth of polar altermagnets via chemical vapor transport
Altermagnetic properties have been recently proposed in polar magnetic oxides, M$_{2}$Mo$_{3}$O$_{8}$ (M = Mn, Fe, Co, Ni), where improved characteristics of stronger magnetoelectric coupling and higher magnetic transition temperatures were observed. Thus, understanding their microscopic origins is of fundamental and technological importance. However, the difficulty in growing large single crystals hinders detailed experimental studies. Here, we report the successful growth of large single crys…

Orbital Hybridization-Driven Stabilization and Reactivity on an Asymmetrically Reconstructed Polar CeO2(100) Surface
Songda Li, Chen Zou, Liuxi Chen, Zhong-Kang Han, Wentao Yuan, Hangsheng Yang, David J. Wales, Yong Wang
https://arxiv.org/abs/2509.11568

Orbital Hybridization-Driven Stabilization and Reactivity on an Asymmetrically Reconstructed Polar CeO2(100) Surface
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and industrially important system in heterogeneous catalysis. However, due to the vast complexity of the surface configurations, its reconstruction behavior remains an open question. Here, we report a previously unidentified asymmetric (1x2) reconstructed structure on the …

Geometric Analysis of Magnetic Labyrinthine Stripe Evolution via U-Net Segmentation
Vin\'icius Yu Okubo, Kotaro Shimizu, B. S. Shivaran, Gia-Wei Chern, Hae Yong Kim
https://arxiv.org/abs/2509.11485

Geometric Analysis of Magnetic Labyrinthine Stripe Evolution via U-Net Segmentation
Labyrinthine stripe patterns are common in many physical systems, yet their lack of long-range order makes quantitative characterization challenging. We investigate the evolution of such patterns in bismuth-doped yttrium iron garnet (Bi:YIG) films subjected to a magnetic field annealing protocol. A U-Net deep learning model, trained with synthetic degradations including additive white Gaussian and Simplex noise, enables robust segmentation of experimental magneto-optical images despite noise an…

Si-Substituted MAX Phases and In-Situ Formation of Si-coated MXene Composites via Chlorosilane Etching
Xudong Wang, Qian Fang, Mian Li, Zhifang Chai, Qing Huang
https://arxiv.org/abs/2509.11380

Si-Substituted MAX Phases and In-Situ Formation of Si-coated MXene Composites via Chlorosilane Etching
Silicon-based MAX phases are a promising class of layered ceramics with superior thermal and chemical stability. However, their synthesis remains challenging due to inherent thermodynamic instability at high temperatures. Herein, we develop a general top-down strategy to synthesize a broad family of Si-substituted MAX phases (M = Ti, V, Nb, Ta, Cr; X = C, N) by reacting Al-based MAX precursors with SiCl4 vapor. This approach not only circumvents traditional high-temperature limitations but also…

Pristine and transition metal doped 2D AlSb as high performance electrocatalyst for selective CO2 reduction: A first-principles study
Md. Mostaqul Islam, Ahmed Zubair
https://arxiv.org/abs/2509.11325

Pristine and transition metal doped 2D AlSb as high performance electrocatalyst for selective CO2 reduction: A first-principles study
Electrochemical CO2 reduction reaction (CO2RR) using 2D nanomaterials has emerged as a sophisticated approach to mitigate industrial CO2 emissions. In this work, the potential application of pristine as well as strategically Fe, Co, Ni-doped 2D AlSb was examined as a CO2RR electrocatalyst. The recation pathways of CO2RR intermediate complexes, overpotential, stability, efficiency, and selectivity were studied using density functional theory (DFT). Outstanding overpotentials were achieved with p…

Achieving DFT accuracy in short range ordering and stacking fault energy using moment tensor potential for CoCrFeNi and CoCrNi
Mashroor S. Nitol, Artur Tamm, Subah Mubassira, Shuozhi Xu, Saryu J. Fensin
https://arxiv.org/abs/2509.11231

Achieving DFT accuracy in short range ordering and stacking fault energy using moment tensor potential for CoCrFeNi and CoCrNi
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although density functional theory (DFT) has provided fundamental insights into these systems, its high computational cost limits exploration of large-scale phenomena. Classical interatomic potentials have been used to address this gap but often lack the fidelity needed …

Intrinsic Quantum Clusters in Kagome Weyl Semimetal Co3Sn2S2
Yuqing Xing, Hui Chen, Li Huang, Roger Guzman, Qi Zheng, Senhao Lv, Jinan Shi, Haitao Yang, Wu Zhou, Hong-Jun Gao
https://arxiv.org/abs/2509.11230

Intrinsic Quantum Clusters in Kagome Weyl Semimetal Co3Sn2S2
Impurities and intrinsic point defects, which profoundly influence spin, charge, and topological degrees of freedom, are crucial parameters for tuning quantum states in quantum materials. The magnetic Weyl semimetal Co3Sn2S2 with its strong spin-orbit coupling, intrinsic ferromagnetism, and kagome lattice of correlated electrons, provides a compelling platform for studying impurity excited states. Yet, the role of intrinsic impurities in shaping its quantum states remains elusive. Here, we unco…

"Adiabatic" Elastic Constants in Hubbard-Corrected Density-Functional Theory DFT U: case UO$_2$
Mahmoud Payami, Samira Sheykhi
https://arxiv.org/abs/2509.11200 https:/…

"Adiabatic" Elastic Constants in Hubbard-Corrected Density-Functional Theory DFT+U: case UO$_2$
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different local electronic minimum than the equilibrium non-strained state. So, it is crucial to carefully take steps to keep the same electronic Hubbard occupation branch when computing the stresses for small strained geometries. In this work, we have explained this "adi…

Dislocation response to electric fields in strontium titanate: A mesoscale indentation study
Alexander Frisch, Daniel Isaia, Oliver Preu{\ss}, Xufei Fang
https://arxiv.org/abs/2509.11181

Dislocation response to electric fields in strontium titanate: A mesoscale indentation study
Dislocations in perovskite oxides have drawn increasing research interest due to their potential of tuning functional properties of electroceramics. Open questions remain regarding the behavior of dislocations concerning their stability under strong externally applied electric fields. In this study, we investigate the dielectric breakdown strength of nominally undoped SrTiO3 crystals after the introduction of high-density dislocations. The dislocation-rich samples are prepared using the Brinell…

Synergetic Enhancement of Power Factors and Suppression of Lattice Thermal Conductivities via Biaxial Strain in ScAgSe$_2$ and TmAgTe$_2$
Wu Xiong, Zhongjuan Han, Zhonghao Xia, Zhilong Yang, Jiangang He
https://arxiv.org/abs/2509.11051

Synergetic Enhancement of Power Factors and Suppression of Lattice Thermal Conductivities via Biaxial Strain in ScAgSe$_2$ and TmAgTe$_2$
The challenge of achieving high thermoelectric (TE) performance is mainly from the entanglement among Seebeck coefficient ($S$), electrical conductivity ($σ$), and lattice thermal conductivity ($κ_{\mathrm{L}}$). In this work, we propose a synergetic strategy of enhancing power factor (PF, $S^2σ$) and suppressing $κ_{\mathrm{L}}$ by applying a biaxial tensile strain in two silver chalcogenides ScAgSe$_2$ and TmAgTe$_2$ with TlCdS$_2$-type structure. The forbidden $p$-$d$ orbital coupling at…

Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles
Ziye Deng, Reza Namakian, Wei Gao
https://arxiv.org/abs/2509.10960

Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous-Si-V Phase Memory in Silicon Nanoparticles
Molecular dynamics simulations using a Gaussian Approximation Potential (GAP) reveal a stress triaxiality driven, two-step Si-I (diamond cubic) to Si-V (simple hexagonal) phase transition pathway in a spherical Si nanoparticle with a 10 nm diameter under triaxial compression. A transient amorphous phase first forms at the surface and propagates inward around Si-I core, where stress triaxiality is low (shear-dominated). Within the amorphous shell, the material recrystallizes into Si-V at locatio…

Spontaneous Twirls and Structural Frustration in Moir\'e Materials
Jingtian Shi, Gaurav Chaudhary, Allan H. MacDonald, Ivar Martin
https://arxiv.org/abs/2509.10907 https://

Spontaneous Twirls and Structural Frustration in Moiré Materials
Structural twirls form spontaneously in the domain wall networks of some moiré materials. We show that in heterobilayers, neighboring twirl chiralities tend to anti-align, forming staggered patterns that are well described by antiferromagnetic lattice $ϕ^4$ theories. In moiré systems with triangular domains, this leads to frustration in the chirality configuration of the structural twirls and to hysteresis with respect to variation of the average twist angle and possibly other control parame…

Electroluminescence of NV Color Centers in Diamond p-i-n Diodes mediated by Charge-state Dynamics
Ruirong Bai, Menglin Huang, Shanshan Wang, Shiyou Chen, Yu-Ning Wu
https://arxiv.org/abs/2509.10904

Electroluminescence of NV Color Centers in Diamond p-i-n Diodes mediated by Charge-state Dynamics
As the electroluminescence (EL) of NV color centers in diamond has been realized in p-i-n diodes,the underlying mechanism remains a puzzle for longer than a decade. In this study,using first-principles approaches,the electronic configurations and the possible transitions are comprehensively investigated. Based on the calculated carrier cross sections and transition rates,the mechanism of the EL of NV centers and the charge-state dynamics are revealed. The continuous EL is maintained by the cycl…

Sinusoidal Displacement Describes Disorder in CsPbBr3 Nanocrystal Superlattices
Umberto Filippi, Stefano Toso, Matheus G. Ferreira, Lorenzo Tallarini, Yurii P. Ivanov, Francesco Scattarella, Vahid Haghighat, Huaiyu Chen, Megan O. Hill Landberg, Giorgio Divitini, Jesper Wallentin, Cinzia Giannini, Liberato Manna, Dmitry Baranov
https://arxi…

Sinusoidal Displacement Describes Disorder in CsPbBr3 Nanocrystal Superlattices
Disorder is an intrinsic feature of all solids, from crystals of atoms to superlattices of colloidal nanoparticles. Unlike atomic crystals, in nanocrystal superlattices a single misplaced particle can affect the positions of neighbors over long distances, leading to cumulative disorder. This elusive form of collective particle displacement leaves clear signatures in diffraction, but little is known about how it accumulates and propagates throughout the superlattice. Here we rationalize propagat…

Topology-Driven Vibrations in a Chiral Polar Vortex Lattice
Eric R. Hoglund, Harrison A. Walker, Peter Meisenheimer, Thomas W. Pfeifer, Niels De Vries, Dipanjan Chaudhuri, Ting-Ran Liu, Steven C. Quillin, Sandhya Susarla, De-Liang Bao, Patrick E. Hopkins, Andrew R. Lupini, Peter Abbamonte, Yu-Tsun Shao Ramamoorthy Ramesh, Sokrates T. Pantelides, Jordan A. Hachtel

Topology-Driven Vibrations in a Chiral Polar Vortex Lattice
The ordering of magnetic or electric dipoles leading to real-space topological structures is at the forefront of materials research as their quantum mechanical nature often lends itself to emergent properties. Atomic lattice vibrations (phonons) are often a key contributor to the formation of long-range dipole textures based on ferroelectrics and impact the properties of the emergent phases. Here, using monochromated, momentum-resolved electron energy-loss spectroscopy (qEELS) with nanometer sp…

Achieving fully-compensated ferrimagnetism through two-dimensional heterojunctions
San-Dong Guo, Junjie He, Yee Sin Ang
https://arxiv.org/abs/2509.10768 https://

Achieving fully-compensated ferrimagnetism through two-dimensional heterojunctions
In addition to altermagnets, fully-compensated ferrimagnets are another category of collinear magnetic materials that possess zero-net total magnetic moment and exhibit spin-splitting, making them promising for low-energy spintronics, high-density data storage and high-sensitivity sensors. Although many methods, such as alloying, external electric field, Janus engineering, ferroelectric field and spin ordering, have been proposed to achieve fully-compensated ferrimagnetism, these approaches eit…

A Snapshot of Time-Dependent Density-Functional Theory
Carsten A. Ullrich
https://arxiv.org/abs/2509.10745 https://arxiv.org/pdf/2509.10745

A Snapshot of Time-Dependent Density-Functional Theory
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear regime, including coupled electron-nuclear dynamics. TDDFT is a vibrant field with many exciting applications in physics, (bio)chemistry, materials science and other areas. This perspective gives an overview of recent developments and successes, formal and comput…

Programmable Beam Control for Electron Energy-Loss Spectroscopy and Ptychography
Mariana Palos, Liam Spillane, Geri Topore, Yaqi Li, David Pesquera, Colin Ophus, Stephanie M. Ribet, Michele Shelly Conroy
https://arxiv.org/abs/2509.10726

Programmable Beam Control for Electron Energy-Loss Spectroscopy and Ptychography
Programmable electron-beam scanning offers new opportunities to improve dose efficiency and suppress scan-induced artifacts in scanning transmission electron microscopy. Here, we systematically benchmark the impact of non-raster trajectories, including spiral and multi-pass sequential patterns, on two dose sensitive techniques: electron energy-loss spectroscopy (EELS) and ptychography. Using DyScO3 as a model perovskite, we compare spatial resolution, spectral fidelity, and artifact suppression…

Crystal Systems Classification of Phosphate-Based Cathode Materials Using Machine Learning for Lithium-Ion Battery
Yogesh Yadav, Sandeep K Yadav, Vivek Vijay, Ambesh Dixit
https://arxiv.org/abs/2509.10532

Crystal Systems Classification of Phosphate-Based Cathode Materials Using Machine Learning for Lithium-Ion Battery
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of the crystal system is essential to estimate the properties of cathodes. This study applies machine learning classification algorithms for predicting the crystal systems, namely monoclinic, orthorhombic, and triclinic, related to Li P (Mn, Fe, Co, Ni, V) O base…

[2025-09-16 Tue (UTC), 25 new articles found for cond-mat.mtrl-sci Materials Science]
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