cond-mat.mtrl-sci papers

Influence of stacking, coordination, and surface chemistry on Al intercalation in V $_2$ CT $_2$ and Ti $_3$ C $_2$ T $_2$ MXenes for Al-ion batteries

This study employs density functional theory to demonstrate that the electrochemical performance and structural stability of Al-ion battery cathodes based on V $_2$ CT $_2$ and Ti $_3$ C $_2$ T $_2$ MXenes are critically governed by their stacking configurations and surface terminations, with O-terminated octahedral stacking offering superior stability and high capacity despite reduced ion mobility compared to prismatic arrangements.

Amal Raj Veluthedath Nair, Nuala M. Caffrey2026-03-04🔬 cond-mat.mtrl-sci

Anisotropic magnetoelastic coupling in the honeycomb magnet Na $_3$ Co $_2$ SbO $_6$

This study combines magnetization and dilatometry measurements with *ab initio* calculations to map the field-temperature phase diagram of the honeycomb magnet Na $_3$ Co $_2$ SbO $_6$ , revealing strongly anisotropic magnetoelastic coupling driven by Co--O--Co bond angle variations and demonstrating that its field-induced transitions are first-order without evidence of a quantum spin liquid state.

Prashanta K. Mukharjee, Sebastian Erdmann, Lichen Wang + 8 more2026-03-04🔬 cond-mat.mtrl-sci

Dynamical magnetic susceptibility of non-collinear magnets: A novel KKR-based ab initio scheme and its application

This paper presents a novel KKR-based ab initio scheme for calculating the dynamical magnetic susceptibility of non-collinear magnets using linear response time-dependent density functional theory, which is subsequently applied to analyze magnon properties in kagome non-collinear antiferromagnets.

David Eilmsteiner, Arthur Ernst, Paweł A. Buczek2026-03-04🔬 cond-mat.mtrl-sci

Expanding Universal Machine Learning Interatomic Potentials to 97 Elements Towards Nuclear Applications

This paper presents an open-source universal machine learning interatomic potential covering 97 elements, including minor actinides, by integrating a newly constructed heavy element dataset with existing resources to enable advanced materials design for nuclear applications.

Naoya Kuroda, Kenji Ishihara, Tomoya Shiota + 1 more2026-03-04🔬 cond-mat.mtrl-sci

High-Stress Si3N4 Reflective Membranes Monolithically Integrated with Cavity Bragg Mirrors

This paper presents a scalable, monolithic fabrication strategy that integrates high-stress silicon nitride membranes with distributed Bragg reflectors using dry processing techniques, achieving self-aligned optomechanical cavities with high optical finesse and mechanical quality factors while eliminating the alignment and stability bottlenecks of conventional methods.

Megha Khokhar, Lucas Norder, Paolo M. Sberna + 1 more2026-03-03⚛️ quant-ph

Simultaneous anti-bunched and super-bunched photons from a GaAs Quantum dot in a dielectric metasurface

This study demonstrates that embedding a single GaAs quantum dot in a dielectric metasurface enables simultaneous anti-bunched and super-bunched photon emission from neutral and charged exciton complexes, respectively, by enhancing weak charged exciton transitions to achieve comparable count rates.

Sanghyeok Park, Oleg Mitrofanov, Kusal M. Abeywickrama + 9 more2026-03-03⚛️ quant-ph

Anomalous Klein tunnelling with magnetic barriers in strained graphene

This study employs a transfer-matrix framework to investigate electron transport in strained graphene subjected to electrostatic and magnetic barriers, revealing that the interplay of mechanical deformation and magnetic fields induces anomalous Klein tunnelling and enables effective modulation of electron conductance.

Edgardo Marin-Colli, Tonatiuh G�mez-Ram�rez, O-Excell Gutierrez + 3 more2026-03-03⚛️ quant-ph

Quantum Theory of Functionally Graded Materials

Addressing the breakdown of Bloch's theorem in spatially varying composites, this paper establishes a foundational ab initio quantum theoretical framework for functionally graded materials that derives effective field equations for modulated Bloch states, revealing non-tensorial electromagnetic properties and enabling the predictive design of optimized electronic devices such as graded p-n junctions.

Michael J. Landry, Ryotaro Okabe, Chuliang Fu + 1 more2026-03-03⚛️ quant-ph

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cond-mat.mtrl-sci

Influence of stacking, coordination, and surface chemistry on Al intercalation in V2_22​CT2_22​ and Ti3_33​C2_22​T2_22​ MXenes for Al-ion batteries

Anisotropic magnetoelastic coupling in the honeycomb magnet Na3_33​Co2_22​SbO6_66​