Tootfinder

Promptomatix: An Automatic Prompt Optimization Framework for Large Language Models
Rithesh Murthy, Ming Zhu, Liangwei Yang, Jielin Qiu, Juntao Tan, Shelby Heinecke, Huan Wang, Caiming Xiong, Silvio Savarese
https://arxiv.org/abs/2507.14241

Promptomatix: An Automatic Prompt Optimization Framework for Large Language Models
Large Language Models (LLMs) perform best with well-crafted prompts, yet prompt engineering remains manual, inconsistent, and inaccessible to non-experts. We introduce Promptomatix, an automatic prompt optimization framework that transforms natural language task descriptions into high-quality prompts without requiring manual tuning or domain expertise. Promptomatix supports both a lightweight meta-prompt-based optimizer and a DSPy-powered compiler, with modular design enabling future extension …

A Note on the Eilenberg-Mac Lane Isomorphism for Quadratic Forms
C\'esar Galindo
https://arxiv.org/abs/2507.15726 https://arxiv.o…

A Note on the Eilenberg-Mac Lane Isomorphism for Quadratic Forms
We give an elementary proof of the Eilenberg-Mac Lane trace isomorphism between the third 2-abelian cohomology group and quadratic forms. Our approach yields explicit constructions and we characterize when quadratic forms can be expressed as traces of bilinear forms for arbitrary coefficient groups.

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

Activist Els Rechts vindt Wilders een ‘toffe peer’ en links het gif van de samenleving | de #Volkskrant
https://www.volkskrant.nl/binnenland/ac…

HuggingGraph: Understanding the Supply Chain of LLM Ecosystem
Mohammad Shahedur Rahman, Peng Gao, Yuede Ji
https://arxiv.org/abs/2507.14240 https://…

HuggingGraph: Understanding the Supply Chain of LLM Ecosystem
Large language models (LLMs) leverage deep learning to process and predict sequences of words from context, enabling them to perform various NLP tasks, such as translation, summarization, question answering, and content generation. However, the growing size and complexity of developing, training, and deploying advanced LLMs require extensive computational resources and large datasets. This creates a barrier for users. As a result, platforms that host models and datasets are widely used. For exa…

Invertible exterior powers
Kevin Coulembier
https://arxiv.org/abs/2507.14803 https://arxiv.org/pdf/2507.14803

Invertible exterior powers
We show that in a symmetric monoidal category over a field of characteristic zero, objects with an invertible exterior power are rigid. As an application we prove some conjectures on dimensions in symmetric monoidal categories recently stated by Baez, Moeller and Trimble.

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

Everyday they get more lawless, more corrupt.
Original post: #ICE

Tag 6 erkundeten wir #Trient. Nicht nur für Theolog:innen bedeutsam: Hier hat u.a. im Dom das Konzil getagt und (ziemlich lahm) auf die Reformation reagiert. Siehe
https://de.m.wikipedia.org/wiki/Konzil

CCL-XCoT: An Efficient Cross-Lingual Knowledge Transfer Method for Mitigating Hallucination Generation
Weihua Zheng, Roy Ka-Wei Lee, Zhengyuan Liu, Kui Wu, AiTi Aw, Bowei Zou
https://arxiv.org/abs/2507.14239

CCL-XCoT: An Efficient Cross-Lingual Knowledge Transfer Method for Mitigating Hallucination Generation
Multilingual Large Language Models(MLLMs) demonstrate strong generalization across languages, yet they remain prone to hallucinations, especially in low-resource languages, due to training data imbalances. These hallucinations, which include inaccurate or fabricated outputs, are particularly problematic in domain-specific generation tasks (Chataigner et al., 2024). To address this challenge, we propose CCL-XCoT(Curriculum-based Contrastive Learning-based Cross-lingual Chain-of-Thought), a two-s…

Local fibrations and morphisms of relative toposes
L\'eo Bartoli, Olivia Caramello
https://arxiv.org/abs/2507.14379 https://arxiv…

Local fibrations and morphisms of relative toposes
We introduce the notion of local fibration, a generalization of the notion of fibration which takes into account the presence of Grothendieck topologies on the two categories, and show that the classical results about fibrations lift to this more general setting. As an application of this notion, we obtain a characterization of the functors between relative sites that induce a morphism between the corresponding relative toposes: these are exactly the morphisms of sites which are morphisms of lo…

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

@… ich kann leider die aktuelle Folge @… 365 nicht anhören, weder mit Antennapod, noch im Browser, ich vermute ihr habt ein Problem?

dbpedia_starring: DBpedia film-actor network
A bipartite network of movies and the actors that played in them, as extracted from Wikipedia by the DBpedia project. The date of this snapshot is uncertain.
This network has 157184 nodes and 281396 edges.
Tags: Economic, Employment, Unweighted
https://network…

Language Models Change Facts Based on the Way You Talk
Matthew Kearney, Reuben Binns, Yarin Gal
https://arxiv.org/abs/2507.14238 https://

Language Models Change Facts Based on the Way You Talk
Large language models (LLMs) are increasingly being used in user-facing applications, from providing medical consultations to job interview advice. Recent research suggests that these models are becoming increasingly proficient at inferring identity information about the author of a piece of text from linguistic patterns as subtle as the choice of a few words. However, little is known about how LLMs use this information in their decision-making in real-world applications. We perform the first c…

[2025-07-22 Tue (UTC), 3 new articles found for math.CT Category Theory]
toXiv_bot_toot

FIVEAA SANFL Show
Great Australian Pods Podcast Directory: #GreatAusPods

Falsa patch per firma digitale diffonde malware
In data odierna sono pervenute segnalazioni da parte di Pubbliche Amministrazioni riguardo a una campagna malevola mirata diffusa in queste ore. L'e-mail fraudolenta, sfruttando un presunto aggiornamento urgente di un software di firma digitale, induce gli utenti a cliccare sul link presente nel corpo del messaggio

#Hamburg - "Aktiv gegen #Einsamkeit Mutly - holt ältere Menschen von zu Hause ab und begleitet sie zu Veranstaltungen.
#Senioren

Barrierefreie Ausflüge: Wie ein Begleitservice Senioren teilhaben lässt
In der Woche des Bürgerschaftlichen Engagements steht überall im Land das Ehrenamt im Mittelpunkt. Das Motto in diesem Jahr: "Aktiv gegen Einsamkeit". Mutly - eine gemeinnützige Organisation aus Hamburg - holt ältere Menschen von zu Hause ab und begleitet sie zu Veranstaltungen.

Beyond Architectures: Evaluating the Role of Contextual Embeddings in Detecting Bipolar Disorder on Social Media
Khalid Hasan, Jamil Saquer
https://arxiv.org/abs/2507.14231

Beyond Architectures: Evaluating the Role of Contextual Embeddings in Detecting Bipolar Disorder on Social Media
Bipolar disorder is a chronic mental illness frequently underdiagnosed due to subtle early symptoms and social stigma. This paper explores the advanced natural language processing (NLP) models for recognizing signs of bipolar disorder based on user-generated social media text. We conduct a comprehensive evaluation of transformer-based models (BERT, RoBERTa, ALBERT, ELECTRA, DistilBERT) and Long Short Term Memory (LSTM) models based on contextualized (BERT) and static (GloVe, Word2Vec) word embe…

Let's Measure the Elephant in the Room: Facilitating Personalized Automated Analysis of Privacy Policies at Scale
Rui Zhao, Vladyslav Melnychuk, Jun Zhao, Jesse Wright, Nigel Shadbolt
https://arxiv.org/abs/2507.14214

Let's Measure the Elephant in the Room: Facilitating Personalized Automated Analysis of Privacy Policies at Scale
In modern times, people have numerous online accounts, but they rarely read the Terms of Service or Privacy Policy of those sites despite claiming otherwise. This paper introduces PoliAnalyzer, a neuro-symbolic system that assists users with personalized privacy policy analysis. PoliAnalyzer uses Natural Language Processing (NLP) to extract formal representations of data usage practices from policy texts. In favor of deterministic, logical inference is applied to compare user preferences with t…

Redbubble’s just corporate print‑on‑demand junk, wasteful and bad for the planet, but at least I snagged some anarchist designs for myself.
#Anarchism #Syndicalism #AnarchoSyndicalism

"Gas stations are America's accidental museums-fluorescent-lit shrines to kitsch, camp, and chaotic consumerism. Exploring gas station merchandise through art becomes a way to examine the surreal poetry of the roadside: airbrushed wolves on velvet, rhinestone trucker hats, Jesus candles, lottery tickets, and beef jerky side by side like some late capitalist still life. These one-stop culture convergence points are where regional identity, mass production, nostalgia, and irony collid…

Open-Source LLMs Collaboration Beats Closed-Source LLMs: A Scalable Multi-Agent System
Shengji Tang, Jianjian Cao, Weihao Lin, Jiale Hong, Bo Zhang, Shuyue Hu, Lei Bai, Tao Chen, Wanli Ouyang, Peng Ye
https://arxiv.org/abs/2507.14200

Open-Source LLMs Collaboration Beats Closed-Source LLMs: A Scalable Multi-Agent System
This paper aims to demonstrate the potential and strengths of open-source collectives. It leads to a promising question: Can we harness multiple open-source LLMs to match or even beat the closed-source LLMs? To answer this, we propose SMACS, a scalable multi-agent collaboration system (MACS) framework with high performance. Specifically, for continuous integration of new LLMs and generalization to diverse questions, we first propose a Retrieval-based Prior Selection (RPS), which assigns a proxy…

I am a comedic genius

"Researchers call this mummy the Younger Lady. DNA analysis indicates that she is King Tut’s mother and a sister of Akhenaten, but her name is unknown."

Retention analysis of edited knowledge after fine-tuning
Fufang Wen, Shichang Zhang
https://arxiv.org/abs/2507.14198 https://arxiv.or…

Retention analysis of edited knowledge after fine-tuning
Large language models (LLMs) store vast amounts of knowledge, which often requires updates to correct factual errors, incorporate newly acquired information, or adapt model behavior. Model editing methods have emerged as efficient solutions for such updates, offering localized and precise knowledge modification at significantly lower computational cost than continual training. In parallel, LLMs are frequently fine-tuned for a wide range of downstream tasks. However, the effect of fine-tuning on…

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

Elektromobilität ist ja oft ein Riesenthema – Reichweite, Ladesäulen, Ladezeiten… manchmal wirkt das alles ziemlich übertrieben. 🚗⚡
Wir waren dieses Wochenende mit E-Bike, Anhänger und Zelt unterwegs. Und das „Tanken“? Zwei Minuten Batteriewechsel – keine Tankstelle suchen, keine Ladesäule blockieren. 😎🔋
Und das alles nur für eine einzige Nacht draußen. Überraschend, wie groß sich so ein kleines Abenteuer anfühlt. 🌙✨

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Emergence of spin-phonon coupling in a Gd-doped Y$_2$CoMnO$_6$ double perovskite oxide: a combine...
Anasua Khan, Debdatta Banerjee, Divya Rawat, T. K Nath, Ajay Soni, …

Welche IT Propaganda soll ich heute im Fediverse tooten?!?? Ich kann nicht mehr hier fast nur negative Links teilen!1!!
Danke es geht mir soweit gut.
P.S. ich hör nicht auf
#fediverse #propaganda #itnews

“Personality vs. Personalization” in AI Systems: An Introduction (Part 1)
https://fpf.org/blog/personality-vs-personalization-in-ai-systems-an-introduction-part-1/
@…

Relationship between Structure and Dynamics of an Icosahedral Quasicrystal using Unsupervised Machine Learning
Edwin A. Bedolla-Montiel, Susana Mar\'in-Aguilar, Marjolein Dijkstra
https://arxiv.org/abs/2507.15731

Relationship between Structure and Dynamics of an Icosahedral Quasicrystal using Unsupervised Machine Learning
We present a comprehensive study of the structure, formation, and dynamics of a one-component model system that self-assembles into an icosahedral quasicrystal (IQC). Using molecular dynamics simulations combined with unsupervised machine learning techniques, we identify and characterize the unique structural motifs of IQCs, including icosahedral and dodecahedral arrangements, and quantify the evolution of local environments during the IQC formation process. Our analysis reveals that the format…

DeepWriter: A Fact-Grounded Multimodal Writing Assistant Based On Offline Knowledge Base
Song Mao, Lejun Cheng, Pinlong Cai, Guohang Yan, Ding Wang, Botian Shi
https://arxiv.org/abs/2507.14189

DeepWriter: A Fact-Grounded Multimodal Writing Assistant Based On Offline Knowledge Base
Large Language Models (LLMs) have demonstrated remarkable capabilities in various applications. However, their use as writing assistants in specialized domains like finance, medicine, and law is often hampered by a lack of deep domain-specific knowledge and a tendency to hallucinate. Existing solutions, such as Retrieval-Augmented Generation (RAG), can suffer from inconsistency across multiple retrieval steps, while online search-based methods often degrade quality due to unreliable web content…

[2025-07-22 Tue (UTC), 86 new articles found for cs.CL Computation and Language]
toXiv_bot_toot

AI Regulation in Latin America: Overview and Emerging Trends in Key Proposals
https://fpf.org/blog/global/ai-regulation-in-latin-america-overview-and-emerging-trends-in-key-proposals/
@…

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Fine-Tuning Hydrophilic-Hydrophobic Balance in Stimuli-Responsive PEGPNIPAM Micelles for Controll...
Ghazal Jamirad, Mahdi Seif, Abbas Montazeri

Modeling and Design of Integrated Iontronic Circuits Based on Ionic Bipolar Junction Transistors
Soichiro Tottori, Rohit Karnik
https://arxiv.org/abs/2507.15440

Modeling and Design of Integrated Iontronic Circuits Based on Ionic Bipolar Junction Transistors
Biological systems rely on ions and molecules as information carriers rather than electrons, motivating the development of devices that interface with biochemical systems for sensing, information processing, and actuation via spatiotemporal control of ions and molecules. Iontronics aims to achieve this vision by constructing devices composed of ion-conducting materials such as polyelectrolyte hydrogels, but advancing beyond simple single-stage circuit configurations that operate under steady-st…

Machine-learning interatomic potentials achieving CCSD(T) accuracy for van-der-Waals-dominated systems via {\Delta}-learning
Yuji Ikeda, Axel Forslund, Pranav Kumar, Yongliang Ou, Jong Hyun Jung, Andreas K\"ohn, Blazej Grabowski
https://arxiv.org/abs/2508.14306

Machine-learning interatomic potentials achieving CCSD(T) accuracy for van-der-Waals-dominated systems via Δ-learning
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. However, most MLIPs are trained on density-functional theory (DFT), which often falls short of chemical accuracy (1 kcal/mol). Conversely, coupled-cluster methods, particularly CCSD(T), which includes single, double, and perturbative triple excitations, are considered the gold standard of computational chemistry but rarely applied to periodi…

The Order-disorder Transition in Incompressible Polar Active Fluids with an Easy Axis
Leiming Chen, Chiu Fan Lee, John Toner
https://arxiv.org/abs/2507.15159

The Order-disorder Transition in Incompressible Polar Active Fluids with an Easy Axis
Dry active matter in an anisotropic medium is of experimental relevance, and the interplay between anisotropy and the dynamics of the active matter remains under-explored. Here, we derive the hydrodynamic equations of a generic dry polar active fluid that preferentially flows along a particular axis induced by the anisotropy of the medium. We then study its critical behavior at the order-disorder transition in which the symmetry between ``forward" and ``back" along the special axis is spontaneo…

Real-space first-principles approach to orbitronic phenomena in metallic multilayers
Ramon Cardias, Hugo U. R. Strand, Anders Bergman, A. B. Klautau, Tatiana G. Rappoport
https://arxiv.org/abs/2508.14270

Real-space first-principles approach to orbitronic phenomena in metallic multilayers
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation (RS-LMTO-ASA) combined with a Chebyshev polynomial expansion of the Green's functions, we compute orbital (spin) Hall transport and orbital (spin) accumulation directly in real space. The approach scales linearly with system size and naturally incorporates disorder…

Highlights from FPF’s July 2025 Technologist Roundtable: AI Unlearning and Technical Guardrails
https://fpf.org/blog/highlights-from-fpfs-july-2025-technologist-roundtable-ai-unlearning-and-technical-guardrails/

#tazgenossenschaft https://mastodon.social/@tazgetroete/115196968244154389

Lattice anharmonicity effects in fluorite oxide single crystals and anomalous increase in phonon lifetime in ceria at elevated temperature
Amey Khanolkar, Saqeeb Adnan, Md Minaruzzaman, Linu Malakkal, Darren B. Thomson, David B. Turner, J. Matthew Mann, David H. Hurley, Marat Khafizov
https://arxiv.org/abs/2508.14254

Lattice anharmonicity effects in fluorite oxide single crystals and anomalous increase in phonon lifetime in ceria at elevated temperature
We investigate the temperature dependence of the frequency and linewidth of the triply-degenerate T$_{2g}$ zone-centered optical phonon in flux-grown ceria and hydrothermally-synthesized thoria single crystals from room temperature to 1273 K using Raman spectroscopy. Both crystals exhibit an expected increase in the phonon linewidth with temperature due to enhanced phonon-phonon scattering. However, ceria displays an anomalous linewidth reduction in the temperature range of 1023-1123 K. First-p…

Heute hat es noch ein Nachholspiel für die Galerie. Die #cowboys müssen zu den #comets. Nächste Woche starten in der #ErimaGFL die

Engineering and exploiting self-driven domain wall motion in ferrimagnets for neuromorphic computing applications
Jeffrey A. Brock, Aleksandr Kurenkov, Ale\v{s} Hrabec, Laura J. Heyderman
https://arxiv.org/abs/2508.14252

Engineering and exploiting self-driven domain wall motion in ferrimagnets for neuromorphic computing applications
Magnetic domain wall motion has recently garnered significant interest as a physical mechanism to enable energy-efficient, next-generation brain-inspired computing architectures. However, realizing all behaviors required for neuromorphic computing within standard material systems remains a significant challenge, as these functionalities often rely on competing interactions. Here, we demonstrate how spontaneous domain wall motion in response to locally engineered lateral exchange coupling in tra…

NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data
Joel Davidsson
https://arxiv.org/abs/2508.14223 https://

NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data
Point defects for quantum technologies is an emerging research area, with the nitrogen-vacancy (NV) center in diamond at the forefront. However, how rare are defects with NV-like properties? In this perspective, I highlight the results of NV-like defects across 17 different materials, revealing that they are more common than finding four-leaf clovers. I also discuss expanding the search criteria to identify other defects relevant to quantum technologies. Utilizing point defect databases will be…

[2025-08-21 Thu (UTC), 16 new articles found for cond-mat.mtrl-sci Materials Science]
toXiv_bot_toot

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Attosecond high-harmonic interferometry probes orbital- and band-dependent dipole phase in magnes...
Kuzkova, van Essen, de Keijzer, Silva, Galan, Kraus

Regularized Perturbation Theory for Ab initio Solids
Meng-Fu Chen, Jinghong Zhang, Hieu Q. Dinh, Adam Rettig, Joonho Lee
https://arxiv.org/abs/2508.15744 https://

Regularized Perturbation Theory for Ab initio Solids
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and assess three regularized second-order perturbation theories: $κ$-MP2, $σ$-MP2, and the size-consistent Brillouin-Wigner approach (BW-s2), across metals, semiconductors, molecular crystals, and rare gas solids. BW-s2 achieves high accuracy for cohesive energies…

High Harmonic Spectroscopy from Lower-Order to Higher-Order Topological Insulators
Bryan Lorenzo, Camilo Granados, Dasol Kim, Carlos Batista, Jean Menotti, Feng Liu, Wenlong Gao, Alexis Chacon
https://arxiv.org/abs/2508.15631

High Harmonic Spectroscopy from Lower-Order to Higher-Order Topological Insulators
Over the last decade, high-harmonic spectroscopy has been successfully extended to the study of ultrafast electron motion in solids, shedding light on fundamental processes such as Bloch oscillations and higher-order nonlinear phenomena. In this work, we present theoretical studies of high-harmonic spectroscopy applied to topological materials including higher-order ones, focusing on several key observables associated with high-harmonic generation - namely, helicity, circular dichroism, and ell…

Universal Machine Learning Potential for Systems with Reduced Dimensionality
Giulio Benedini, Antoine Loew, Matti Hellstrom, Silvana Botti, Miguel A. L. Marques
https://arxiv.org/abs/2508.15614

Universal Machine Learning Potential for Systems with Reduced Dimensionality
We present a benchmark designed to evaluate the predictive capabilities of universal machine learning interatomic potentials across systems of varying dimensionality. Specifically, our benchmark tests zero- (molecules, atomic clusters, etc.), one- (nanowires, nanoribbons, nanotubes, etc.), two- (atomic layers and slabs) and three-dimensional (bulk materials) compounds. The benchmark reveals that while all tested models demonstrate excellent performance for three-dimensional systems, accuracy de…

Octahedral tilting and B-site off-centering in halide perovskites are not coupled
Colin M. Hylton-Farrington, Richard C. Remsing
https://arxiv.org/abs/2508.15607 https://…

Octahedral tilting and B-site off-centering in halide perovskites are not coupled
Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic structure-driven properties. In ABX3 halide perovskites, localized and often aspherical local electron densities from B-site lone pairs or polarizable X- anions can distort the lattice. However, the links among electronic structure fluctuations and distortions like tilting of the BX6 octahedra and off-centering of the B-sit…

Electronic structure of the interface between Au and WSe2
Laxman Nagireddy, Samuel J. Magorrian, Matthew D. Watson, Yogal Prasad Ghimirey, Marc Walker, Cephise Cacho, Neil R. Wilson, Nicholas D. M. Hine
https://arxiv.org/abs/2508.15600

Electronic structure of the interface between Au and WSe2
Understanding the interface between metals and two-dimensional materials is critical for their application in electronics and for the development of metal-mediated exfoliation of large area monolayers. Studying the intricate interactions at the interface requires model systems that enable control of the roughness, purity, and crystallinity of the metal surface. Here, we investigate the layer-dependent electronic structure of WSe_2 on template-stripped gold substrates fabricated using both silic…

Ultrastrong and ductile CoNiMoAl medium-entropy alloys enabled by L12 nanoprecipitate-induced multiple deformation mechanisms
Min Young Sung, Tae Jin Jang, Sang Yoon Song, Gunjick Lee, KenHee Ryou, Sang-Ho Oh, Byeong-Joo Lee, Pyuck-Pa Choi, J\"org Neugebauer, Blazej Grabowski, Fritz K\"ormann, Yuji Ikeda, Alireza Zargaran, Seok Su Sohn
https://…

Ultrastrong and ductile CoNiMoAl medium-entropy alloys enabled by L12 nanoprecipitate-induced multiple deformation mechanisms
L12 precipitates are known to significantly enhance the strength and ductility of single-phase face-centered cubic (FCC) medium- or high-entropy alloys (M/HEAs). However, further improvements in mechanical properties remain untapped, as alloy design has historically focused on systems with specific CrCoNi- or FeCoCrNi-based FCC matrix and Ni3Al L12 phase compositions. This study introduces novel Co-Ni-Mo-Al alloys with L12 precipitates by systematically altering Al content, aiming to bridge thi…

Predictive models for strain energy in condensed phase reactions
Baptiste Martin, Shukai Yao, Chunyu Li, Anthony Bocahut, Matthew Jackson, Alejandro Strachan
https://arxiv.org/abs/2508.15592

Predictive models for strain energy in condensed phase reactions
Molecular modeling of thermally activated chemistry in condensed phases is essential to understand polymerization, depolymerization, and other processing steps of molecular materials. Current methods typically combine molecular dynamics (MD) simulations to describe short-time relaxation with a stochastic description of predetermined chemical reactions. Possible reactions are often selected on the basis of geometric criteria, such as a capture distance between reactive atoms. Although these simu…

Automated Modeling of Polarons: Defects and Reactivity on TiO$_2$(110) Surfaces
Firat Yalcin, Carla Verdi, Viktor C. Birschitzky, Matthias Meier, Michael Wolloch, Michele Reticcioli
https://arxiv.org/abs/2508.15572

Automated Modeling of Polarons: Defects and Reactivity on TiO$_2$(110) Surfaces
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture their intricate interplay with atomic defects in the crystal. In this work, we present an automated workflow for modeling polarons within density functional theory (DFT). Our approach enables a fully automatic identification of the most favorable polaronic con…

Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys
Jingfeng Zhang, Xiang Xu, Fritz K\"ormann, Wen Yin, Xi Zhang, Christian Gadelmeier, Uwe Glatzel, Blazej Grabowski, Runxia Li, Gang Liu, Biao Wang, Gerhard Wilde, Sergiy V. Divinski
https://arxiv.org/abs/2508.15558…

Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys
Refractory high-entropy alloys (RHEAs) have emerged as promising candidates for extreme high-temperature applications, for example, in next-generation turbines and nuclear reactors. In such applications, atomic diffusion critically governs essential properties including creep resistance and microstructural stability. The present study systematically investigates impurity diffusion of Co, Mn, and Zn in single phase (BCC solid solution) HfTiZrNbTa and HfTiZrNbV RHEAs applying the radiotracer tech…

Taxonomy of defects in semi-dry transferred CVD graphene
N. Reckinger, B. Hackens
https://arxiv.org/abs/2508.15549 https://arxiv.org/pdf/2508.15549

Taxonomy of defects in semi-dry transferred CVD graphene
Post-transfer in-depth morphological characterization of graphene grown by chemical vapor deposition (CVD) is of great importance to evaluate the quality and to understand the origin of defects of the transferred sheets. Herein, a semi-dry transfer technique is used to peel off millimeter-sized CVD graphene flakes from polycrystalline copper foils and transfer them onto SiO2/Si substrates. We take advantage of the unique feature of this semi-dry process: it preserves the copper substrate, enabl…

Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures
Xiang Xu, Xi Zhang, Andrei Ruban, Siegfried Schmauder, Blazej Grabowski
https://arxiv.org/abs/2508.15528

Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures
To gain a deeper insight into the anomalous yield behavior of Ni3Al, it is essential to obtain temperature-dependent formation Gibbs energies of the relevant planar defects. Here, the Gibbs energy of the complex stacking fault (CSF) is evaluated using a recently proposed ab initio framework [Acta Materialia, 255 (2023) 118986], accounting for all thermal contributions - including anharmonicity and paramagnetism - up to the melting point. The CSF energy shows a moderate decrease from 300K to abo…

NMR evidence for an antisite-induced magnetic moment on Bi in a topological insulator heterostructures MnBi2Te4/(Bi2Te3)n
R. Kalvig, E. Jedryka, A. Lynnyk, P. Skupinski, K. Grasza, M. Wojcik
https://arxiv.org/abs/2508.15527

NMR evidence for an antisite-induced magnetic moment on Bi in a topological insulator heterostructures MnBi2Te4/(Bi2Te3)n
MnBi2Te4 (MBT) is the first intrinsic magnetic topological insulator, combining a topologically protected surface metallic state and intrinsic magnetic order. A structural compatibility with the nonmagnetic Bi2Te4 (BT) parent compound gives a possibility to create MBT/BT heterostructures and manipulate their magnetic state in view of optimizing the Quantum Anomalous Hall Effect (QAHE). In this work an extensive NMR study, supported by the bulk magnetization measurements has been performed at 4.…

Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields
Ashis Kundu, Florian Knoop, Igor A. Abrikosov
https://arxiv.org/abs/2508.15525

Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields
Accurate prediction of lattice thermal conductivity ($κ_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and higher-order scattering. We investigate CuCl, a highly anharmonic system with a simple zincblende structure and ultralow $κ_l$. Our calculations, including IFC renormalization and four-phonon scattering, show excellent agreement with the experiment, underscoring the cri…

Attention-Based Explainability for Structure-Property Relationships
Boris N. Slautin, Utkarsh Pratiush, Yongtao Liu, Hiroshi Funakubo, Vladimir V. Shvartsman, Doru C. Lupascu, Sergei V. Kalinin
https://arxiv.org/abs/2508.15493

Attention-Based Explainability for Structure-Property Relationships
Machine learning methods are emerging as a universal paradigm for constructing correlative structure-property relationships in materials science based on multimodal characterization. However, this necessitates development of methods for physical interpretability of the resulting correlative models. Here, we demonstrate the potential of attention-based neural networks for revealing structure-property relationships and the underlying physical mechanisms, using the ferroelectric properties of PbTi…

Competition Between Controllable Non-Radiative and Intrinsic Radiative Second-Order Recombination in Halide Perovskites
Dengyang Guo, Alan R. Bowman, Sebastian Gorgon, Changsoon Cho, Youngkwang Jung, Jiashang Zhao, Linjie Dai, Jaewang Park, Kyung Mun Yeom, Satyawan Nagane, Stuart Macpherson, Weidong Xu, Jun Hong Noh, Sang Il Seok, Tom Savenije, Samuel D. Stranks

Competition Between Controllable Non-Radiative and Intrinsic Radiative Second-Order Recombination in Halide Perovskites
Halide perovskite solar cells have demonstrated a rapid increase in power conversion efficiencies. Understanding and mitigating remaining carrier losses in halide perovskites is now crucial to enable further increases to approach their practical efficiency limits. Whilst the most widely known non-radiative recombination from solar cells relates to carrier trapping and is first order in carrier density, recent reports have revealed a non-radiative pathway that is second order. However, the origi…

Strong lead-free bioinspired piezoceramics for durable energy transducers
Ruxue Yang, Temesgen Tadeyos Zate, Soumyajit Mojumder, Oriol Gavalda-Diaz, Zihe Li, Ajeet Kumar, James Roscow, Hamideh Khanbareh, Astri Bj{\o}rnetun Haugen, Florian Bouville
https://arxiv.org/abs/2508.15382

Strong lead-free bioinspired piezoceramics for durable energy transducers
Durable, high-performance and eco-friendly lead-free piezoceramics are essential for next-generation sustainable energy transducers and electromechanical systems. While significant performance enhancements have been made, through chemical composition, texture, or crystal defects, piezoceramics are intrinsically weak mechanically, which negatively impact their working conditions and durability. What's more, improving comprehensive mechanical durability without sacrificing piezoelectric performan…

The effect of multi-occupancy traps on the diffusion and retention of multiple hydrogen isotopes in irradiated tungsten and vanadium
Sanjeet Kaur, Daniel R. Mason, Prashanth Srinivasan, Stephen Dixon, Sid Mungale, Teresa Orr, Mikhail Yu. Lavrentiev, Duc Nguyen-Manh
https://arxiv.org/abs/2508.15341 …

The effect of multi-occupancy traps on the diffusion and retention of multiple hydrogen isotopes in irradiated tungsten and vanadium
We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes (HI) with multi-occupancy traps parameterized by first principles calculations. We show that it is often acceptable to reduce the complexity of the coupled differential equations for gas evolution by taking the dynamic steady state, a generalisation of the Oriani equilibrium for multiple isotopes and multi-occupancy traps. The effective gas diffusivity varies most with mobile fraction when the total …

A rutile-based homologous series Na(PtO$_2$)$_{2\it{n} 1}$ discovered by computationally assisted high-pressure synthesis
Yasuhito Kobayashi, Hidefumi Takahashi, Shunsuke Kitou, Akitoshi Nakano, Hajime Sagayama, Yuichi Yamasaki, Shintaro Ishiwata
https://arxiv.org/abs/2508.15223

A rutile-based homologous series Na(PtO$_2$)$_{2\it{n}+1}$ discovered by computationally assisted high-pressure synthesis
Layered transition metal oxides typified by the Ruddlesden-Popper phase have been extensively studied for its applications in high-temperature superconductivity, catalysis, and battery technologies. Despite the remarkable structural diversity and catalytic functionality of platinum oxides, the exploration of layered polymorphs has remained significantly constrained mainly due to the high inertness of platinum. Here, we discover a new homologous series of layered ternary oxides, Na(PtO$_2$)$_{2\…

Unraveling Shear Strain Induced Ferroelectric-to-Antiferroelectric Phase Transition and Accessing Intrinsic Antiferroelectricity in Two-dimensional NbOCl2
Jiawei Mao, Yinglu Jia, Gaoyang Gou, Shi Liu, Xiao Cheng Zeng
https://arxiv.org/abs/2508.15200

Unraveling Shear Strain Induced Ferroelectric-to-Antiferroelectric Phase Transition and Accessing Intrinsic Antiferroelectricity in Two-dimensional NbOCl2
Compared to the well studied two-dimensional (2D) ferroelectricity, much rare is the appearance of 2D antiferroelectricity, where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orientated. Using NbOCl2 monolayer with competing ferroelectric (FE) and antiferroelectric (AFE) phases as a 2D material platform, we demonstrate the emerging of intrinsic antiferroelectricity in NbOCl2 monolayer under the experimentally accessible shear strain, and new functionality…

Microstructural and preliminary optical and microwave characterization of erbium doped CaMoO$_4$ thin films
Ignas Masiulionis, Bonnie Y. X. Lin, Sagar Kumar Seth, Gregory D. Grant, Wanda L. Lindquist, Sungjoon Kim, Junghwa Kim, Angel Yanguas-Gil, Jeffrey W. Elam, Jiefei Zhang, James M. LeBeau, David D. Awschalom, Supratik Guha
https://arxi…

Microstructural and preliminary optical and microwave characterization of erbium doped CaMoO$_4$ thin films
This work explores erbium-doped calcium molybdate (CaMoO$_4$) thin films grown on silicon and yttria stabilized zirconia (YSZ) substrates, as a potential solid state system for C-band (utilizing the $\sim$1.5 $μ$m Er$^{3+}$ 4f-4f transition) quantum emitters for quantum network applications. Through molecular beam epitaxial growth experiments and electron microscopy, X-ray diffraction and reflection electron diffraction studies, we identify an incorporation limited deposition regime that enabl…

Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing
Chen Qian, Valdas Vitartas, James Kermode, Reinhard J. Maurer
https://arxiv.org/abs/2508.15108 https…

Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing
Machine learning surrogates of Kohn-Sham Density Functional Theory Hamiltonians offer a powerful tool to accelerate the prediction of electronic properties of materials, such as electronic band structures and densities-of-states. For large-scale applications, an ideal model would exhibit high generalization ability and computational efficiency. Here, we introduce the MACE-H graph neural network, which combines high body-order message passing with a node-order expansion to efficiently obtain all…

Intermediate-temperature specific heat of solids and the rationale behind the Maier-Kelley empirical formula
Valmir Ribeiro, Fernando Parisio
https://arxiv.org/abs/2508.15009 ht…

Intermediate-temperature specific heat of solids and the rationale behind the Maier-Kelley empirical formula
The heat capacity of solids at intermediate-to-high temperatures is of fundamental importance to several fields ranging from geology to material science. It depends on a variety of factors, with anharmonicity and, ultimately, melting playing a pivotal role. In this work we develop a first-principles model from an analytically tractable semi-harmonic oscillator Hamiltonian. The resulting specific heat expression depends not only on the Einstein temperature of the material but also on other physi…

Probing Magnetic Properties of RuO$_{2}$ Heterostructures Through the Ferromagnetic Layer
Frank M. Abel, Subhash Bhatt, Shelby S. Fields, Vinay Sharma, Dai Q. Ho, Daniel Wines, D. Quang To, Joseph C. Prestigiacomo, Tehseen Adel, Riccardo Torsi, Maria F. Munoz, David T. Plouff, Xinhao Wang, Brian Donovan, Don Heiman, Gregory M. Stephen, Adam L. Friedman, Garnett W. Bryant, Anderson Janotti, Michelle E. Jamer, Angela R. Hight Walker, John Q. Xiao, Steven P. Bennett

Probing Magnetic Properties of RuO$_{2}$ Heterostructures Through the Ferromagnetic Layer
RuO$_{2}$ has been proposed as the prototypical altermagnetic material. However, several reports have recently questioned its intrinsic magnetic ordering, leading to conflicting findings, especially in thin film heterostructures pointing to possible interface effects being convoluted with supposed antiferromagnetic/altermagnetic signatures. Here, extensive magnetometry measurements were performed on two independently grown thin film heterostructures of RuO$_{2}$ interfaced with either NiFe or F…

Beyond Superexchange: Emergent Unconventional Ferromagnetism in Thin-Film Sandwich Structures of Intrinsic Magnetic Topological Insulators
Takuya Takashiro, Ryota Akiyama, Ryotaro Minakawa, Shuji Hasegawa
https://arxiv.org/abs/2508.14993

Beyond Superexchange: Emergent Unconventional Ferromagnetism in Thin-Film Sandwich Structures of Intrinsic Magnetic Topological Insulators
In this work, we investigate the nature of magnetic interactions in intrinsic magnetic topological insulator Mn(Bi1-xSbx)2Te4 (MBST in short) systems, which possesses highly-ordered ferromagnetic septuple-layers (SLs), using two types of structures: MBST(1 SL)/(Bi1-xSbx)2Te3 heterostructures and MBST(1 SL)/(Bi1-xSbx)2Te3/MBST(1 SL) sandwich structures. The out-of-plane magnetization in the sandwich structure turned out to be significantly larger than that in the heterostructure, indicating that…

[2025-08-22 Fri (UTC), 24 new articles found for cond-mat.mtrl-sci Materials Science]
toXiv_bot_toot

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve...
Gramatte, Wang, Bertr\'an, Cancellieri, Pizzi, Prezzi, Timrov, …

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Comparison of derivative-free and gradient-based minimization for multi-objective compositional d...
S. Josyula, Y. Noiman, E. J. Payton, T. Giovannelli

Carrier mobilities and electron-phonon interactions beyond DFT
Aleksandr Poliukhin, Nicola Colonna, Francesco Libbi, Samuel Ponc\'e, Nicola Marzari
https://arxiv.org/abs/2508.14852

Carrier mobilities and electron-phonon interactions beyond DFT
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond density-functional theory remains a challenge. We introduce here a finite-difference framework for computing electron-phonon couplings for any electronic structure method that provides eigenvalues and eigenvectors, and showcase applications for hybrid and Koopmans functi…

Physics-Informed ML Exploration of Structure-Transport Relationships in Hard Carbon
Nikhil Rampal, Stephen E. Weitzner, Fredrick Omenya, Marissa Wood, David M. Reed, Xiaolin Li, Jonathan R. I. Lee, Liwen F. Wan
https://arxiv.org/abs/2508.14849

Physics-Informed ML Exploration of Structure-Transport Relationships in Hard Carbon
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit complex, poorly understood ion transport behavior. In particular, the relationship between local microstructure and sodium mobility remains unresolved, hindering rational performance optimization. Here, we introduce a data-driven framework that combines machine…

Suppression of the valence transition in solution-grown single crystals of Eu$_2$Pt$_6$Al$_{15}$
Juan Schmidt, Dominic H. Ryan, Oliver Janka, Jutta K\"osters, Carsyn L. Mueller, Aashish Sapkota, Rafaela F. S. Penacchio, Tyler J. Slade, Sergey L. Bud'ko, Paul C. Canfield
https://arxiv.org/abs/2508.14841

Suppression of the valence transition in solution-grown single crystals of Eu$_2$Pt$_6$Al$_{15}$
The study of Eu intermetallic compounds has allowed the exploration of valence fluctuations and transitions in 4f electron systems. Recently, a Eu$_2$Pt$_6$Al$_{15}$ phase synthesized by arc-melting followed by a thermal treatment was reported [M. Radzieowski \textit{et al.}, J Am Chem Soc 140(28), 8950-8957 (2018)], which undergoes a transition upon cooling below 45~K that was interpreted as a valence transition from Eu$^{2+}$ to Eu$^{3+}$. In this paper, we present the discovery of another po…

Trion polaron problem in bulk and two-dimensional materials
V. Shahnazaryan, A. Kudlis, K. Varga, I. A. Shelykh, I. V. Tokatly
https://arxiv.org/abs/2508.14756 https://

Trion polaron problem in bulk and two-dimensional materials
We develop a microscopic theoryof the trion polaron: a bound state of two electrons and one hole, dressed by longitudinal optical (LO) phonons. Starting from the Frohlich Hamiltonian, which describes the interaction of charged particles with LO phonons in three-dimensional (bulk) and two-dimensional (monolayer) polar crystals, we adopt the intermediate coupling variational approximation of Lee, Low, and Pines, and generalize it for the three-body problem. This yields an effective three-particle…

A practical route to donor binding energies: The DFT-1/2 method for shallow defects
Joshua Claes, Bart Partoens, Dirk Lamoen, Marcelo Marques, Lara K. Teles
https://arxiv.org/abs/2508.14738

A practical route to donor binding energies: The DFT-1/2 method for shallow defects
Accurately calculating the binding energies of shallow defects requires large supercells to capture the extended nature of their wavefunctions. This makes many beyond-DFT methods, such as hybrid functionals, impractical for direct calculations, often requiring indirect or approximate approaches. However, standard DFT alone fails to provide reliable results due to the well-known band gap underestimation and delocalization errors. In this work, we employ the DFT-1/2 method to address these defici…

Severe plastic deformations, mechanochemistry, and microstructure evolution under high pressure: In Situ Experiments, Four-Scale Theory, New Phenomena, and Rules
Valery I. Levitas
https://arxiv.org/abs/2508.14721

Severe plastic deformations, mechanochemistry, and microstructure evolution under high pressure: In Situ Experiments, Four-Scale Theory, New Phenomena, and Rules
Processes involving severe plastic deformations (SPD) and phase transformations and chemical reactions (PTs/CRs) under high pressures are widespread for obtaining new nanostructured phases and their processing, mechanochemical synthesis, military applications, and nature. SPD strongly reduce the pressure required for PTs/CRs (by one-two orders of magnitude) and PT hysteresis; lead to hidden metastable phases, which cannot be obtained otherwise, and substitute reversible PTs/CRs with irreversibl…

Altermagnetic magnon transport in the \textit{d}-wave altermagnet \ch{LuFeO3}
Edgar Galindez-Ruales, Wanting Yang, Tobias Dannegger Moumita Kundu, Jonas K\"ohler, Christin Schmitt Felix Fuhrmann, Akashdeep Akashdeep, Duc Minh Tran Xiaoxuan Ma, Gerhard Jakob, Shixun Cao, Ulrich Nowak, Mathias Kl\"aui
https://arxiv.org/abs/2508.145…

Altermagnetic magnon transport in the \textit{d}-wave altermagnet \ch{LuFeO3}
Altermagnets exhibit a spin-split band structure despite having zero net magnetization, leading to special magnonic properties such as anisotropic magnon lifetimes and field-free spin transport. Here, we present a direct experimental demonstration of non-local magnon transport in the \textit{d}-wave altermagnet \ch{LuFeO3}, using both spin Seebeck and spin Hall effect-based injection and detection. We observe a non-local spin signal at zero magnetic field when the transport is along an altermag…

Electron charge dynamics and charge separation: A response theory approach
Lionel Lacombe, Lucia Reining, Vitaly Gorelov
https://arxiv.org/abs/2508.14551 https://

Electron charge dynamics and charge separation: A response theory approach
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge density and current, illustrated by a model that simulates charge transfer systems. While linear response accurately captures optical properties, the quadratic response contains the minimal ingredients required to describe charge dynamics and separation. Notabl…

Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics
Irea Mosquera-Lois, Aron Walsh
https://arxiv.org/abs/2508.14513 https://arxiv.org/…

Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics
Halide vacancies are the dominant point defects in perovskites with $V_\mathrm{Cl}$ identified as a detrimental trap for the optoelectronic performance of CsPbCl$_3$, with applications ranging from photodetectors to solar cells. Understanding these defects under operating conditions is key since their electronic levels exhibit large thermal fluctuations that challenge the validity of static 0 K models. However, quantitative modelling of defect processes requires hybrid density functional theory…

Modeling oxygen-void interactions in uranium nitride
Mohamed AbdulHameed, Anton J. Schneider, Benjamin Beeler, Michael W. D. Cooper
https://arxiv.org/abs/2508.14329 https://

Modeling oxygen-void interactions in uranium nitride
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of oxygen with voids and fission gas bubbles in UN, leading to a reduction in surface energy that can promote swelling. The analysis reveals that segregation of substitutional oxygen at surface nitrogen sites is the primary driver of surface energy reduction, $&…

Modeling of silver transport in cubic SiC: Integrating molecular dynamics, bounds averaging, and uncertainty quantification
Mohamed AbdulHameed, Khadija Mahbuba, Mahmoud Yaseen, Amr Ibrahim, Daniel Moneghan, Benjamin Beeler
https://arxiv.org/abs/2508.14325

Modeling of silver transport in cubic SiC: Integrating molecular dynamics, bounds averaging, and uncertainty quantification
Silver released from TRISO fuel particles can migrate through the SiC layer and deposit on reactor components, posing radiation hazards and operational challenges. Despite numerous proposed mechanisms, the precise pathway of silver transport through intact 3C-SiC remains unresolved. We present a physics-informed model for estimating the effective diffusivity of silver in polycrystalline 3C-SiC. Molecular dynamics (MD) simulations yield diffusivities for {Σ3} and {Σ9} grain boundaries (GBs), w…

Electronic bounds in magnetic crystals
Daniel Passos, Ivo Souza
https://arxiv.org/abs/2509.16121 https://arxiv.org/pdf/2509.16121

Electronic bounds in magnetic crystals
We present a systematic study of bound relations between different electronic properties of magnetic crystals: electron density, effective mass, orbital magnetization, localization length, Chern invariant, and electric susceptibility. All relations are satisfied for a group of low-lying bands, while some remain valid for upper bands. New results include a lower bound on the electric susceptibility of Chern insulators, and an upper bound on the sum-rule part of the orbital magnetization. In addi…

Phonon polariton Hall effect
Omer Yaniv, Dominik M. Juraschek
https://arxiv.org/abs/2509.16100 https://arxiv.org/pdf/2509.16100

Phonon polariton Hall effect
The phonon Hall effect conventionally describes the generation of a transverse heat current in an applied magnetic field. In this work, we extend the effect to hybrid light-matter excitations and demonstrate theoretically that phonon polaritons, formed by coupling optical phonons with terahertz radiation, support transverse energy flow when coherently driven in an applied magnetic field. Using the example of PbTe, which exhibits strongly coupled phonon polaritons, we show that the magnetic fiel…

Phase Behavior and Ion Transport in Lithium-Niobium-Tantalum Oxide Alloys
Hengning Chen, Zeyu Deng, Gopalakrishnan Sai Gautam, Yan Li, Pieremanuele Canepa
https://arxiv.org/abs/2509.16021

Phase Behavior and Ion Transport in Lithium-Niobium-Tantalum Oxide Alloys
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applications, such as high-performance faradaic capacitors, non-linear optics, and protective coatings in rechargeable batteries. While numerous studies on the application of $\mathrm{LiNb_xTa_{1-x}O_3}$ exist, the phase behavior and properties of $\mathrm{Li_3Nb_xTa_{1-x}O_4}$ remain largely unexplored. In this work, we empl…

An Equivariant Graph Network for Interpretable Nanoporous Materials Design
Zhenhao Zhou, Salman Bin Kashif, Dawei Feng, Jin-Hu Dou, Kaihang Shi, Tao Deng, Zhenpeng Yao
https://arxiv.org/abs/2509.15908 …

An Equivariant Graph Network for Interpretable Nanoporous Materials Design
Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models lack either interpretability or fidelity for elucidating the correlation between crystal geometry and property. Here, we report a three-dimensional periodic space sampling method that decomposes large nanoporous structures into local geometrical sites for combin…

Mechanistic Insights into Complete Methane Oxidation on Single-Atom Pd Supported by SSZ-13 Zeolite: A First-Principles Study
Anuroopa Behatha, Shalini Tomar, Hojin Jeong, Joon Hwan Choi, Seung-Cheol Lee, Satadeep Bhattacharjee
https://arxiv.org/abs/2509.15875

Mechanistic Insights into Complete Methane Oxidation on Single-Atom Pd Supported by SSZ-13 Zeolite: A First-Principles Study
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability with palladium-based catalysts remains a challenge. In the present work, we employed a theoretical investigation of methane oxidation over single-atom Pd supported on SSZ-13 zeolite using density functional theory calculations, combined with climbing-image nudged elastic band calculations to determine activation barr…

Unveiling Excitonic Insulator Signatures in Ta$_\mathrm{2}$NiSe$_\mathrm{5}$
Nour Maraytta, Peter Nagel, Fatemeh Ghorbani, Amir Ghiami, Santanu Pakhira, Mai Ye, Bjoern Wehinger, Federico Abbruciati, Gaston Garbarino, Matthieu Le Tacon, Stefan Schuppler, Amir-Abbas Haghighirad, Michael Merz
https://arxiv.org/abs/2509.15771

Unveiling Excitonic Insulator Signatures in Ta$_\mathrm{2}$NiSe$_\mathrm{5}$
The high-temperature phase of Ta$_\mathrm{2}$NiSe$_\mathrm{5}$, a near-zero-gap semiconductor ($E_G$ = 0), is a promising candidate for an excitonic insulator. Given the dome-like evolution expected for an excitonic insulator around $E_G$, we investigated Ta$_\mathrm{2}$NiSe$_\mathrm{5}$, the more semi-metallic Ta$_\mathrm{2}$(Ni,Co)Se$_\mathrm{5}$, and semiconducting Ta$_\mathrm{2}$NiS$_\mathrm{5}$ using high-resolution single-crystal x-ray diffraction and near-edge x-ray absorption fine struc…

Barrier Electrostatics and Contact Engineering for Ultra-Wide Bandgap AlGaN HFETs
Seungheon Shin, Can Cao, Jon Pratt, Yinxuan Zhu, Brianna A. Klein, Andrew Armstrong, Andrew A. Allerman, Siddharth Rajan
https://arxiv.org/abs/2509.15715

Barrier Electrostatics and Contact Engineering for Ultra-Wide Bandgap AlGaN HFETs
We report ultra-wide bandgap (UWBG) AlGaN heterostructure field-effect transistors (HFETs) exhibiting a high breakdown field (> 5.3 MV/cm) and a low contact resistance (~1.55 Ωmm), tailored for high-power radiofrequency applications. A split-doped barrier architecture, employing two distinct doping concentrations, is shown to enhance both the breakdown field and contact resistance. This design enables a state-of-the-art combination of maximum drain current (487 mA/mm) and breakdown field, alon…

Direct observation of cation-dependent polarisation switching dynamics in fluorite ferroelectrics
Kousuke Ooe, Yufan Shen, Kazuki Shitara, Shunsuke Kobayashi, Yuichi Shimakawa, Daisuke Kan, Joanne Etheridge
https://arxiv.org/abs/2509.15682

Direct observation of cation-dependent polarisation switching dynamics in fluorite ferroelectrics
Fluorite ferroelectrics are exciting candidates for next-generation non-volatile memory devices because their unique ferroelectric mechanism, which arises from unconventional oxygen displacements, permits ferroelectricity with minimal thickness constraints. However, the polarisation switching mechanism remains the subject of intense debate due to a limited understanding of the atomic-scale dynamics which are extremely challenging to detect and measure. Here, we observe directly the polarisation…

Crystal Growth, Band Structure, Magnetism and Electrochemical Properties of Hexavalent Strontium Ruthenium Oxyhydroxide
Subham Naik, Soumili Dutta, Hiranmayee Senapati, Sweta Yadav, Subarna Ray, Jai Prakash, Rahul Sharma, Gohil S. Thakur
https://arxiv.org/abs/2509.15671

Crystal Growth, Band Structure, Magnetism and Electrochemical Properties of Hexavalent Strontium Ruthenium Oxyhydroxide
Ruthenates comprise an interesting class of materials with a wide range of extremely exciting properties, and thus the discovery of new stable ruthenates remains an active area of investigation. We report the crystal growth and comprehensive studies including crystal and electronic structure, magnetic and electrochemical properties of a hexavalent ruthenium oxyhydroxide Sr3Ru2O9H2 prepared through a low-temperature hydrothermal method. Single crystals and powder samples of this phase are isolat…

Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co$_2$MnSn
Bishal Das, Arnab Bhattacharya, Amit Chanda, Chanchal K. Barman, Jadupati Nag, Hariharan Srikanth, Aftab Alam, I. Das
https://arxiv.org/abs/2509.15644

Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co$_2$MnSn
Magnetic topological semimetals often exhibit unusual electronic and thermal transport due to nontrivial bulk band crossings, enabling simultaneous realization of large anomalous Hall and Nernst conductivities ($σ_{xy}$ and $α_{xy}$). Here, a comprehensive experimental and theoretical study of the anomalous transport properties of ferromagnetic Co$_2$MnSn is reported. First-principles calculations reveal topological Weyl points producing significant Berry curvature, driving dominant intrinsic…

First-principles calculation of higher-order elastic constants from divided differences
Ruvini Attanayake, Umesh C. Roy, Abhiyan Pandit, Angelo Bongiorno
https://arxiv.org/abs/2509.15468

First-principles calculation of higher-order elastic constants from divided differences
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor, and a recursive numerical differentiation technique homologous to the divided differences polynomial interpolation algorithm. The method is applicable as is to any material, regardless its symmetry, to calculate elastic constants of, in principle, any order. He…

Long-lived dynamics of the charge density wave in TiSe$_2$ observed by neutron scattering
K. Dharmasiri (Department of Physics, University of Virginia, Charlottesville, United States), S. S. Philip (Department of Physics, University of Virginia, Charlottesville, United States), D. Louca (Department of Physics, University of Virginia, Charlottesville, United States), S. A. Chen (Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, United States), M. D. Frontzek (Neutro…

Long-lived dynamics of the charge density wave in TiSe$_2$ observed by neutron scattering
Time-resolved elastic neutron scattering combined with rapid laser heating was used to probe the charge density wave (CDW) state in 1T-TiSe$_2$, capturing both the melting and reformation of the CDW on long timescales and providing clues on the roles of phonons and excitons. With the laser source on, superlattice Bragg peaks such as (-1.5, -1.5, 1.5) observed below the CDW transition due to the new lattice periodicity, dissipate within 5 seconds, at a rate that is much slower than the sample's …

[2025-09-22 Mon (UTC), 12 new articles found for cond-mat.mtrl-sci Materials Science]
toXiv_bot_toot