cond-mat.mtrl-sci papers

Condensed matter physics and materials science form a dynamic partnership, exploring how the collective behavior of atoms gives rise to the unique properties of solids and liquids. This field bridges the gap between fundamental quantum mechanics and the practical engineering of everything from flexible electronics to superconductors, turning abstract theories into tangible innovations that shape our daily lives.

At Gist.Science, we process every new preprint in this category directly from arXiv to make these complex discoveries accessible to everyone. Our team generates both plain-language overviews and detailed technical summaries for each paper, ensuring that researchers, students, and curious minds alike can grasp the latest breakthroughs without getting lost in dense jargon.

Below are the latest papers in condensed matter and materials science, organized by their most recent publication dates.

🔬 materials science

Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitrides

This study systematically evaluates the impact of chemical disorder modeling (VCA vs. SQS) and exchange-correlation functionals (PBE, PBESol, SCAN, SCAN+rVV10) on the structural and ferroelectric properties of Al-based III-V nitrides, revealing that the SQS approach combined with the SCAN functional provides the most reliable framework for predicting phase stability and identifying metastable states in these materials.

Alejandro Mercado Tejerina, Peng Chen, Keisuke Yazawa, Andriy Zakutayev, Laurent Bellaiche, Charles Paillard2026-05-26

🔬 materials science

Dilute Magnetism and Edge-State Engineering in Monolayer SnO

This study demonstrates that transition-metal doping and edge-state engineering in monolayer SnO can effectively tailor its electronic and magnetic properties, inducing localized magnetic moments and creating metallic edge channels that make it a promising candidate for spintronic and nanoelectronic applications.

Yuya Fukuta, Souren Adhikary, Kazuhito Tsukagoshi, Katsunori Wakabayashi2026-05-26

🔬 materials science

Application and Performance Assessment of Annealing Methods for Electrostatic-Energy-Based Configuration Search in Mixed Crystals

This paper presents a framework that maps electrostatic energy minimization in mixed crystals to an Ising-type Hamiltonian to enable rapid pre-screening of substitutional configurations, demonstrating that while both simulated and quantum annealing accelerate the search, simulated annealing currently offers superior robustness and scalability for identifying low-energy structures across various system sizes.

Tack Saquai, Kenta Hongo, Ryo Maezono, Tom Ichibha2026-05-26

🔬 materials science

Ab-initio Crystal Structure Determination from Powder X-Ray Diffraction

This paper presents a hybrid ab-initio framework that combines AI-driven analysis with physics-informed constraints in a two-stage optimization process to robustly determine complex crystal structures from noisy powder X-ray diffraction data, overcoming the limitations of purely data-driven generative models.

Kaixiang Su, Osman Goni Ridwan, Hongfei Xue, Qiang Zhu2026-05-26

🔬 materials science

Native defects and erbium impurities in CaWO4

This study employs hybrid density functional calculations to characterize the energetics, optical properties, and migration barriers of native defects and erbium impurities in CaWO $_4$ , revealing that oxygen-related defects drive optical transitions while erbium's stability and emission quality depend on its charge state, complex formation, and the removal of interstitials through annealing.

Minseok Choi, Mark E. Turiansky, BaiQing Zhao, Jeff D. Thompson, Chris G. Van de Walle2026-05-26

🔬 materials science

Edge Dislocation Mediated Anomalous Charge Transfer in Face Centered Cubic High Entropy Alloys

This study employs large-scale ab initio calculations to reveal that edge dislocations in face-centered cubic high-entropy alloys induce anomalous charge redistribution driven by collective electronegativity equalization and magneto-volume fluctuations, thereby establishing a critical coupling between electronic structure and local volumetric response that informs future solid-solution strengthening models and alloy design strategies.

Gautam Anand, Swarnava Ghosh, Suman Chabri, Markus Eisenbach2026-05-26

🔬 materials science

Orbital-Engineered Altermagnetism in Two-Dimensional Square Lattices

This paper establishes a microscopic framework demonstrating that orbital anisotropy in interwoven dual-orbital 2D square lattices generates g-wave altermagnetism, identifying M-TCNX metal-organic framework monolayers as promising candidate materials.

Yixuan Che, Peibo Xu, Haifeng Lv, Xiaojun Wu, Jinlong Yang2026-05-26

🔬 materials science

Exploring Multi-Transition-Metal NASICON Frameworks as High-Performance Cathodes for Sodium-Ion Batteries

This study employs density functional theory to systematically investigate nine multi-transition-metal NASICON cathodes for sodium-ion batteries, revealing that mixed-metal frameworks enhance sodium ion mobility and phase stability, ultimately identifying Na $_x$ MnFe $_{0.5}$ Cr $_{0.5}$ (PO $_4$ ) $_3$ as a promising high-performance candidate for experimental validation.

Santosh Behara, Achinthya Krishna Bheemaguli, Gopalakrishnan Sai Gautam2026-05-26

🔬 materials science

Composition-Driven High-Entropy Alloys with Enhanced Magnetocaloric Properties

By combining experiments and first-principles modeling, this study demonstrates that tuning the copper content in earth-abundant Fe-Ni-Co-Cr-Cu high-entropy alloys effectively controls their Curie temperature and magnetocaloric performance, providing a quantitative design guideline for optimizing these materials for specific cooling applications.

Nishant Tiwari, Juan Rafael Gomez Quispe, Noorbasha Bhavani Sai, Saikat Talapatra, Pedro Alves Da Silva Autreto, Varun C (…)2026-05-26

🔬 materials science

Thermal PBE in warm dense matter: Does it matter and is it accurate?

This paper demonstrates that implementing the thermal Perdew-Burke-Ernzerhof (PBE) functional within Kohn-Sham density functional theory significantly improves the accuracy of warm dense matter simulations—matching path integral Monte Carlo reference data for energies, forces, pressures, and charge densities at negligible computational cost.

Kushal Ramakrishna, Mani Lokamani, Zhandos A. Moldabekov, Tobias Dornheim, Kieron Burke, Attila Cangi2026-05-26

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