cond-mat.mtrl-sci papers

Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe $_2$

This study reveals that the charge density wave in monolayer 1H-NbSe $_2$ is driven by a longitudinal optical phonon that softens via a Kohn ladder mechanism and becomes circularly polarized, clarifying the distinct roles of electron-phonon coupling and susceptibility in determining the CDW vector.

Susy Exists, Sougata Mardanya, Robert Markiewicz, Tugrul Hakioglu, Jouko Nieminen, Ville J. Härkönen, Cem Sanga, Arun Bansil, Sugata Chowdhury2026-04-14🔬 cond-mat.mtrl-sci

Persistent Uncorrelated Magnetic Domains in Fe/Si Multilayers and their suppression by incorporating 11B4C

This study demonstrates that incorporating approximately 15 vol.% B4C into Fe/Si multilayers effectively suppresses persistent uncorrelated magnetic domains and off-specular scattering, enabling rapid magnetic saturation and improved performance for neutron polarization optics.

Anton Zubayer, Artur Glavic, Naureen Ghafoor, Yuqing Ge, Yasmine Sassa, Martin Månsson, Andreas Suter, Thomas Prokscha, Zaher Salman, Wai-Tung Lee, Kristbjörg Anna Thórarinsdóttir, Arnaud Le Febvrier, Per Eklund, Jens Birch, Fridrik Magnus, Sean Langridge, Andrew Caruana, Christy Kinane, Fredrik Eriksson2026-04-14🔬 cond-mat.mtrl-sci

Improved Strategies for Fermionic Quantum Simulation with Global Interactions

This paper introduces efficient quantum circuits for fermionic excitation operators on ion trap quantum computers that leverage the global Mølmer-Sørensen interaction to achieve optimal parallelism, reducing gate counts by factors of 2 and 4 for single and double excitations respectively, thereby significantly improving speed and error performance.

Thierry N. Kaldenbach, Erik Schultheis, Niklas Stewen, Gabriel Breuil2026-04-14🔬 cond-mat.mtrl-sci

Tuning Thermal Conductivity and Electron-Phonon Interactions in Carbon and Boron Nitride Moiré Diamanes via Twist Angle Manipulation

This study demonstrates that increasing the interlayer twist angle in carbon and boron nitride Moiré diamanes significantly reduces in-plane lattice thermal conductivity and enhances band gap renormalization due to structural disorder and quantum nuclear effects, thereby offering a viable strategy for tuning their thermal and electronic properties for advanced applications.

Rustam Arabov, Nikita Rybin, Victor Demin, Mikhail Polovinkin, Alexander Kvashnin, Leonid Chernozatonskii, Alexander Shapeev2026-04-14🔬 cond-mat.mes-hall

Raman Optical Activity Induced by Ferroaxial Order in NiTiO $_3$

This study demonstrates that Raman optical activity, traditionally associated with chiral or magnetic systems, can arise in centrosymmetric and non-magnetic ferroaxial crystals like NiTiO $_3$ due to ferroaxial order, establishing it as a powerful probe for such domains.

Gakuto Kusuno, Takeshi Hayashida, Takayuki Nagai, Hikaru Watanabe, Rikuto Oiwa, Tsuyoshi Kimura, Takuya Satoh2026-04-14🔬 cond-mat.mtrl-sci

Tuning Nonradiative Recombination via Cation Substitution in Inorganic Antiperovskite Nitrides

This study demonstrates that cation substitution and crystal symmetry in inorganic antiperovskite nitrides ( $\mathrm{X_3NSb}$ ) critically govern nonradiative recombination dynamics, with hexagonal $\mathrm{Sr_3NSb}$ achieving the longest carrier lifetimes through a synergistic balance of reduced nonadiabatic coupling and enhanced dephasing.

Sanchi Monga, Saswata Bhattacharya2026-04-14🔬 cond-mat.mtrl-sci

Alternative treatment of relativistic effects in linear augmented plane wave (LAPW) method: application to Ac, Th, ThO2 and UO2

This paper proposes alternative relativistic corrections to the linear augmented plane wave (LAPW) method—specifically new basis functions, potential matrix corrections, and refined spin-orbit coupling calculations—which significantly improve the accuracy of predicted lattice constants and elastic moduli for actinides and reveal that uranium dioxide (UO2) is a semimetal with a small band gap.

A. V. Nikolaev, U. N. Kurelchuk, E. V. Tkalya2026-04-14🔬 cond-mat.mtrl-sci

PyAPX: Python toolkit for atomic configuration pattern exploration

This paper introduces PyAPX, a Python toolkit designed to accelerate materials discovery by performing Bayesian searches for stable atomic configurations using novel encoding methods that outperform traditional one-hot encoding, as demonstrated in the h-BCN system.

Akira Kusaba, Tetsuji Kuboyama, Karol Kawka, Pawel Kempisty, Yoshihiro Kangawa2026-04-14🔬 cond-mat.mtrl-sci

Growth driven phase transitions in Zinc Oxide nanoparticles through machine-learning assisted simulations

This study reveals that while the body-centered tetragonal phase is thermodynamically stable for small zinc oxide nanoparticles, the atom-by-atom deposition process drives a phase transition to the more stable wurtzite structure through a specific ion redistribution that compensates for emerging polar facets.

Quentin Gromoff, Magali Benoit, Jacek Goniakowski, Carlos R. Salazar, Julien Lam2026-04-14🔬 cond-mat.mes-hall

Symmetries of excitons

This paper establishes a comprehensive group-theory framework for assigning symmetry labels and total crystal angular momentum to excitonic states, enabling the derivation of selection rules, conservation laws, and enhanced computational efficiency for the Bethe-Salpeter equation, as demonstrated through applications to LiF, monolayer MoSe2, and bulk hBN.

Muralidhar Nalabothula, Davide Sangalli, Fulvio Paleari, Sven Reichardt, Ludger Wirtz2026-04-14🔬 cond-mat.mes-hall

An experimentally validated end-to-end framework for operando modeling of intrinsically complex metallosilicates

This paper presents an experimentally validated, end-to-end computational framework that combines domain separation, machine-learning potentials, and in silico synthesis to enable quantitative operando atomistic modeling of complex amorphous metallosilicates, successfully reproducing key experimental observables and facilitating the analysis of catalytic processes.

Jong Hyun Jung, Tom Schächtel, Yongliang Ou, Selina Itzigehl, Marc Högler, Niels Hansen, Johanna R. Bruckner, Blazej Grabowski2026-04-14🔬 cond-mat.mtrl-sci

Photoinduced phase heterogeneity and charge localization in SnSe

Using time-resolved multi-terahertz spectroscopy, this study reveals that photoexcitation in SnSe induces a non-thermal, ultrafast nucleation of higher-symmetry semi-metallic domains within 200 fs, leading to phase heterogeneity, charge localization, and a suppression of long-range transport at intermediate pump fluences.

Benjamin J. Dringoli, Stefano Mocatti, Giovanni Marini, Zhongzhen Luo, Matteo Calandra, Mercouri G. Kanatzidis, David G. Cooke2026-04-14🔬 cond-mat.mtrl-sci

Tunable Carrier Dynamics in Carbide Antiperovskites via A-Site Cation Substitution

This study demonstrates that substituting the A-site cation in carbide antiperovskites from Ca to Sr significantly modulates carrier lifetimes and relaxation dynamics, with Ca $_6$ CSe $_4$ exhibiting an 18-fold longer lifetime than Sr $_6$ CSe $_4$ due to enhanced lattice fluctuations that suppress nonradiative recombination.

Sanchi Monga, Saswata Bhattacharya2026-04-14🔬 cond-mat.mtrl-sci

Divergent Fluctuations from a 2D Infrared Catastrophe

This paper demonstrates that lateral periodic boundary conditions in molecular simulations of interfacial polar media introduce an unscreened zero-mode that causes unphysical, diverging potential fluctuations scaling with system depth or inversely with lateral area, and provides an analytic criterion to select appropriate lateral cell dimensions to avoid this artifact.

Richard G. Hennig, Clotilde S. Cucinotta2026-04-14🔬 cond-mat.mtrl-sci

Classification and design of two-dimensional altermagnets

This review consolidates the symmetry classification, candidate materials, and engineering strategies for two-dimensional altermagnets to guide future experimental efforts in this emerging spintronic field.

Sike Zeng, Dong Liu, Hongjie Peng, Chang-Chun He, Xiao-Bao Yang, Yu-Jun Zhao2026-04-14🔬 cond-mat.mtrl-sci

Colossal low-field negative magnetoresistance in CaAl $_{2}$ Si $_{2}$ -type diluted magnetic semiconductors (Ba,K)(Cd,Mn) $_{2}$ As $_{2}$

This paper reports that the layered diluted magnetic semiconductor (Ba,K)(Cd,Mn) $_2$ As $_2$ exhibits bulk ferromagnetism and a colossal negative magnetoresistance of approximately -100% at low fields, establishing it as a promising platform for low-temperature magnetoresistive applications.

Bijuan Chen, Zheng Deng, Changqing Jin2026-04-14🔬 physics.app-ph

Coupled gas and bubble dynamics at the solidification front

This study utilizes in situ cryo-confocal fluorescence microscopy to elucidate the coupled dynamics of gas bubble nucleation, growth, and entrapment at the solidification front of carbonated water, revealing how these processes depend on solidification velocity and gas diffusion to establish critical conditions for bubble formation.

Bastien Isabella, Cécile Monteux, Sylvain Deville2026-04-14🔬 cond-mat.mtrl-sci

Model density approach to Ewald summations

This paper introduces a model charge density approach to Ewald summations that accelerates convergence by canceling multipole moments of the crystalline charge distribution, a method validated on gallium arsenide and shown to clarify long-standing implementations in the CRYSTAL code.

Chiara Ribaldone, Jacques Kontak Desmarais2026-04-14🔬 cond-mat.mtrl-sci

A critical assessment of bonding descriptors for predicting materials properties

This paper demonstrates that incorporating quantum-chemical bonding descriptors into machine learning models significantly improves the prediction of elastic, vibrational, and thermodynamic properties of approximately 13,000 solid-state materials while also enabling the discovery of intuitive physical expressions for these properties.

Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen, Christina Ertural, Philipp Benner, Gian-Marco Rignanese, Janine George2026-04-14🔬 cond-mat.mtrl-sci

Dual Quantum Geometric Tensors and Local Topological Invariant

This paper establishes a unified framework connecting non-Hermitian Zeeman quantum geometry, local Dirac-node topology, and measurable transport signatures by demonstrating that the Zeeman quantum geometric tensor decomposes into normal and anomalous sectors, where the latter reveals a novel curvature-flux representation of local topology and distinct linear response scalings.

Rongjie Cui, Longjun Xiang, Fuming Xu, Jian Wang2026-04-14⚛️ quant-ph

cond-mat.mtrl-sci

Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe2_22​