arXiv 2026-08-08 EN Universality of PVDF-Li+ Ion Interface Chemistry in Lead-free Perovskite Energy Storage Devices Arun Kumar · Ayush Kumar Pandey · Ankur Yadav · Vishnu Saraswat +3
arXiv 2026-08-07 EN Autonomous Optimization of Complex Oxides for Thermochemical Fuel Production Shuiping Gong · Mingcheng Li · Han Hao · Zhenhao Zhou +12
arXiv 2026-08-07 EN Optical Anisotropy and Phase Matching in Non-Centrosymmetric Perovskite Oxides from DFT+U and DFT+U+V Functionals Mohamed S. M. M. Ali · Ismaila Dabo
arXiv 2026-08-06 EN Tuning the Optoelectronics of Mixed-Semiconductors through the interplay of Quantum confinement and Stoichiometry Engineering Kanha Ram Khator · Anupam Manna · Amlandeep Nayak · Pravat Nayek +2
arXiv 2026-08-05 EN An Exchange-Correlation Functional for Fast and Accurate Modeling of Ferroelectric Perovskites Owain T. Beynon · Chiara Gattinoni
arXiv 2026-08-05 EN Performance Analysis of Double Perovskite-Based Solar Cells Using SCAPS-1D Simulation: A brief review H. Laltlanmawii · Lalrem Kima · Mahabur Rahman · Md. Ferdous Rahman +6
arXiv 2026-08-04 EN Microscopic Origin of Random Singlet Behavior in B-site Disordered Spin-1/2 Perovskite BaCu₁/3Nb₂/3O₃ Revealed by EXAFS and Thermodynamics Sagar Mahapatra · Francesco De Angelis · Martin Etter · Edmund Welter +4
arXiv 2026-08-03 EN Polaron-mediated metal-insulator transition and proton conduction in hydrogenated nickelate perovskites Hang Ma · Tianxing Ma · Ying Liang
arXiv 2026-08-03 EN Transient Ferromagnetism in Ultrafast Phase Transitions in Perovskites under XUV Irradiation: A Comparative Study of SrTiO3 and KTaO3 Aldo Artimez Pena · Nikita Medvedev
arXiv 2026-08-02 EN Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing Systems Aaron M. Schankler · Ruyi Song · Sampreeti Bhattacharya · Ela Lucas +4
arXiv 2026-08-01 EN A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals Wentao Zhang · Rundong Zhao · Volker Blum
arXiv 2026-07-31 EN Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides Panupol Untarabut · Narjes Jomaa · Sylvian Cadars · Olivier Masson +3
arXiv 2026-07-31 EN Resolving competing distortions in Ca0.4Sr0.6TiO3 using complementary electron and X-ray techniques Robin Sjökvist · Catriona A. Crawford · Richard Beanland · Mark S. Senn
arXiv 2026-07-31 EN Mechanism-Dependent Descriptors Enable Predictive Design of Oxygen Capacity in Perovskite Oxides Shuiping Gong · Yi Li · Jie Su · Zhenhao Zhou +8
arXiv 2026-07-30 EN Local B-site chemistry controls oxygen-vacancy energetics in Ca-Ce-Ti-Mn perovskites for thermochemical hydrogen production Manish Kumar · Natalia Ali · Matthew D. Witman · Shang Zhai +4
arXiv 2026-07-30 EN Mapping the influence of symmetry breaking in structure-property relationships of ABO₃ perovskites Panupol Untarabut · Sylvian Cadars · Fabien Pascale · Sébastien Lebègue +4
arXiv 2026-07-29 EN Transient Detour and Cooperative Oxygen Exchange in the Polarization Switching of Ferroelectric Hf0.5Zr0.5O2 Ryotaro Sahashi · Po-Yen Chen · Teruyasu Mizoguchi
arXiv 2026-07-25 EN Stoichiometric cluster learning for few-shot property prediction of multi-ionic integrated energetic materials Ming-Yu Guo · Wei-Jia Zou · Yu Shang · Wei-Xiong Zhang
arXiv 2026-07-25 EN Ferroelastic exciton splitting in hybrid perovskite nanowalls Afreen · J. Delgado-Alvarez · H. Krishna Mishra · J. Castillo-Seoane +8
