cond-mat.mtrl-sci papers

Magnetic properties and charge transport mechanisms in oxygen-deficient HfxZr1-xO2-y nanoparticles

This study demonstrates that ultra-small oxygen-deficient HfxZr1-xO2-y nanoparticles synthesized via solid-state organonitrate methods exhibit superparamagnetic and superparaelectric behaviors driven by oxygen vacancy-induced defect centers and flexo-electro-chemical strains, resulting in colossal dielectric permittivity and posistor effects suitable for advanced silicon-compatible electronic applications.

Oleksandr S. Pylypchuk, Eugene A. Eliseev, Andrii V. Bodnaruk + 12 more2026-03-06🔬 cond-mat.mes-hall

Structure and magnetism of MnGe thin films grown with a nonmagnetic CrSi template

This study reports the successful growth of single-phase B20 MnGe thin films on a nonmagnetic CrSi template via molecular-beam epitaxy, revealing intrinsic magnetic properties including a cone phase and an unexpected low-temperature remanent moment suggestive of a triple-Q topological spin-hedgehog lattice or multidomain helical state.

B. D. MacNeil, J. S. R. McCoombs, D. Kalliecharan + 7 more2026-03-06🔬 cond-mat.mtrl-sci

Cavity modification of magnetoplasmon mode through coupling with intersubband polaritons

This study demonstrates that coupling a multi-mode metal-insulator-metal cavity to a two-dimensional electron gas in a magnetic field creates hybrid magnetoplasmon-polariton modes where the inhomogeneous nature of the TM mode activates observable non-local Coulombic effects, offering a new pathway to probe Coulomb interactions in ultrastrongly coupled systems through cavity mode engineering.

Lucy L. Hale, Daniele De Bernardis, Stephan Lempereur + 12 more2026-03-06🔬 cond-mat.mes-hall

iDART: Interferometric Dual-AC Resonance Tracking nano-electromechanical mapping

This paper introduces iDART, an interferometric dual-AC resonance tracking technique that achieves over a 10-fold improvement in signal-to-noise ratio for piezoresponse force microscopy, enabling reliable quantitative imaging and spectroscopy of both strong and weak nanoscale electromechanical systems while mitigating artifacts associated with high-voltage excitation.

J. Bemis, F. Wunderwald, U. Schroeder + 3 more2026-03-06🔬 cond-mat.mes-hall

LLEMA: Evolutionary Search with LLMs for Multi-Objective Materials Discovery

LLEMA is a unified framework that integrates large language models with chemistry-informed evolutionary rules and memory-based refinement to efficiently discover chemically plausible, stable, and multi-objective optimized materials, outperforming existing generative and LLM-only baselines across diverse application domains.

Nikhil Abhyankar, Sanchit Kabra, Saaketh Desai + 1 more2026-03-06🔬 cond-mat.mtrl-sci

Benchmarking Universal Machine Learning Interatomic Potentials for Elastic Property Prediction

This study benchmarks four universal machine learning interatomic potentials (MatterSim, MACE, SevenNet, and CHGNet) against nearly 11,000 materials for elastic property prediction, revealing SevenNet's superior baseline accuracy while demonstrating that targeted fine-tuning significantly enhances CHGNet's performance and offers quantitative guidance for model selection and refinement.

Pengfei Gao, Haidi Wang2026-03-06🔬 cond-mat.mtrl-sci

Validation of Semi-Empirical xTB Methods for High-Throughput Screening of TADF Emitters: A 747-Molecule Benchmark Study

This study validates semi-empirical xTB methods (sTDA-xTB and sTD-DFT-xTB) as highly efficient, cost-effective tools for the high-throughput screening of TADF emitters by benchmarking them against a dataset of 747 molecules, achieving a 99% reduction in computational cost while confirming key design principles such as the superiority of D-A-D architectures and optimal torsional angles.

Jean-Pierre Tchapet Njafa, Elvira Vanelle Kameni Tcheuffa, Aissatou Maghame + 1 more2026-03-06🔬 cond-mat.mtrl-sci

Structural modulation, physical properties, and electronic band structure of the kagome metal UCr $_6$ Ge $_6$

This study reports the synthesis and characterization of the 5f-electron kagome metal UCr $_6$ Ge $_6$ , revealing its unique monoclinic supercell modulation, itinerant uranium behavior, and the presence of chromium-derived flatbands near the Fermi level, which collectively highlight the tunable magnetic ground states within the $RM_6X_6$ family.

Z. W. Riedel, P. A. E. Murgatroyd, C. S. Kengle + 13 more2026-03-06🔬 cond-mat.mtrl-sci

CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery

This paper introduces CycleChemist, a dual-pronged machine learning framework that leverages a new large-scale dataset (OPV2D) to simultaneously predict organic photovoltaic performance and generate synthetically accessible high-efficiency donor-acceptor materials through an integrated predictive and generative approach.

Hou Hei Lam, Jiangjie Qiu, Xiuyuan Hu + 5 more2026-03-06🔬 cond-mat.mtrl-sci

Singularly isostatic and geometrically unstable rigidity of metal-organic frameworks

This study employs rigidity-based spring network analysis on thousands of metal-organic frameworks to reveal that while most are formally over-constrained, they cluster near mechanical instability due to accidental geometric modes, suggesting a design principle rooted in near-criticality that can be stabilized by tuning long-range constraints.

Christopher M. Owen, Michael J. Lawler2026-03-06🔬 cond-mat.mtrl-sci

Toward a Theoretical Roadmap for Organic Memristive Materials

This paper proposes a multiscale computational framework to bridge the gap between molecular structure and memristive function in organic materials, examining ionic migration, redox-driven switching, and chiral conduction mechanisms to guide the design of next-generation neuromorphic hardware.

Salvador Cardona-Serra2026-03-06🔬 cond-mat.mes-hall

Bimorph Lithium Niobate Piezoelectric Micromachined Ultrasonic Transducers

This paper presents a robust bimorph lithium niobate PMUT utilizing a 20 μm thick periodically poled film that achieves a high electromechanical coupling of 6.4% and demonstrates exceptional thermal resilience with stable operation up to 600°C and survival up to 900°C.

Vakhtang Chulukhadze, Zihuan Liu, Ziqian Yao + 8 more2026-03-06🔬 cond-mat.mtrl-sci

Complex spin dynamics induced metamagnetic phase transitions in Dirac semimetal EuAuBi

This study reveals that the Dirac semimetal EuAuBi exhibits complex, field-induced metamagnetic phase transitions and non-trivial spin textures, offering a unique platform to investigate the interplay between momentum-space and real-space Berry curvature effects.

Lipika, Shobha Singh, Anyesh Saraswati + 8 more2026-03-06🔬 cond-mat.mtrl-sci

Topological-transition-driven Giant Enhancement of Second-harmonic Generation in Ferroelectric Bismuth Monolayer

This study reveals that ferroelectric bismuth monolayers exhibit a giant second-harmonic generation enhancement, reaching values up to $10^7\mathrm{pm}^2/\mathrm{V}$, which is driven by a buckling-tuned topological transition that creates Dirac electrons with ultralight effective masses and low-frequency resonances.

Wen-Zheng Chen, Hongjun Xiang, Yusheng Hou2026-03-06🔬 cond-mat.mtrl-sci

Dependence of the Mn sticking coefficient on Ga-rich, N-rich, and Ga/N-flux-free conditions in GaN grown by plasma-assisted molecular beam epitaxy

This study demonstrates that the sticking coefficient of Mn in GaN grown by plasma-assisted molecular beam epitaxy is highly dependent on flux conditions, being highest under N-rich environments and lowest under Ga-rich conditions.

YongJin Cho, Changkai Yu, Huili Grace Xing + 1 more2026-03-06🔬 cond-mat.mtrl-sci

Transient Plastic Spin Labeling with Chlorine Dioxide

This study demonstrates that aqueous chlorine dioxide radicals can serve as transient spin labels for poly(ethylene terephthalate), enabling the identification of plastic types and the measurement of molecular diffusion within the polymer matrix through electron spin resonance spectroscopy.

Bence G. Márkus, Sándor Kollarics, Kristóf Kály-Kullai + 5 more2026-03-06🔬 cond-mat.mtrl-sci

Zatom-1: A Multimodal Flow Foundation Model for 3D Molecules and Materials

Zatom-1 is the first open-source, end-to-end foundation model that unifies generative and predictive learning for 3D molecules and materials using a multimodal flow matching objective, achieving state-of-the-art performance across domains while significantly reducing inference time and enabling positive transfer between chemical systems.

Alex Morehead, Miruna Cretu, Antonia Panescu + 14 more2026-03-06🔬 cond-mat.mtrl-sci

All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework

This paper presents an all-electron, numerical atomic orbital-based implementation of the quasiparticle self-consistent GW method within the LibRPA software package, which achieves stable and accurate results for molecular ionization potentials and solid-state band gaps through a space-time formalism and analytical continuation, thereby enabling large-scale calculations.

Bohan Jia, Min-Ye Zhang, Ziqing Guan + 2 more2026-03-06🔬 cond-mat.mtrl-sci

Orbital to charge current conversion in copper oxide heterostructures

This study demonstrates efficient orbital-to-charge current conversion in CoFeB|CuO bilayers via the Inverse Orbital Hall Effect, revealing a pronounced thickness dependence that underscores the potential of transition-metal oxides for next-generation orbitronic devices.

S. Vojkovic, K. Cancino, G. Rodríguez + 8 more2026-03-06🔬 cond-mat.mtrl-sci

TritonDFT: Automating DFT with a Multi-Agent Framework

This paper introduces TritonDFT, a multi-agent framework that automates complex Density Functional Theory workflows through expert-curated designs and Pareto-aware optimization, accompanied by the DFTBench benchmark to evaluate multi-dimensional agent capabilities.

Zhengding Hu, Kuntal Talit, Zhen Wang + 8 more2026-03-06🔬 cond-mat.mtrl-sci

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