arXiv 2026-08-24 EN AR Can Strain or Anion Interchange Make an Unstable Structure Stable? Energetics, Lattice Dynamics and Strain-Tunable Band Gaps of Lithium Chalcohalide Antiperovskites (Li₃BA) and their Anion Interchange Variants (Li₃AB) Ismail A. Buliyaminu · Ehsan Gowdini · Phillip Duxbury · Jose L. Mendoza-Cortes
arXiv 2026-08-18 EN Giant Bandgap Pulsation Driven by Hotspot Breathing Phonons in a Flat-Band Solid Wenjie Liu · Huaxin Wu · Jiyang Fan
arXiv 2026-08-14 EN Efficient simulation of second-order phase transitions in quantum anharmonic materials Andrea Baldanza · Lorenzo Monacelli
arXiv 2026-08-11 EN Analysis of degradation in perovskite solar cells through physics-based machine learning Kjeld O. Jensen · Gemma Giliberti · Aldo Di Carlo · Will Clarke +4
arXiv 2026-08-10 EN Prediction of BaBiO₃-like superconducting perovskites in K-doped SrAsO₃ Zhihong Yuan · Rui Liu · Pengyu Zheng · Zhiping Yin
arXiv 2026-07-28 EN An Investigation into the Effect of Mobile Ions on the Steady State Performance of Perovskite Solar Cells Matthew V. Cowley · Kjeld O. Jensen · Matthew J. Wolf · Alison B. Walker +1
arXiv 2026-07-16 EN SevenNet-Polar for MultiTask Prediction of Energy, Forces, Stress, and Born Effective Charges: Development and Application to ZrO₂, Li₃PO₄, and Perovskites Anh Khoa Augustin Lu · Shungo Arai · Yutack Park · Seungwu Han +2
arXiv 2026-07-09 EN Bond, orbital and spin order in d4/d6/d7 perovskite oxides: successes and limitations of foundation interatomic potentials Swagata Acharya · Dimitar Pashov · Mark van Schilfgaarde · Alin M. Elena
arXiv 2026-07-06 EN Data-driven atomistic modelling of hybrid halide perovskite passivation Laura-Bianca Paşca · Henry J. Snaith · Volker L. Deringer
arXiv 2026-06-28 EN Latent Genetic Algorithm for Crystal Structure Prediction Kaixin Zheng · Wanjian Yin · Hongyu Yu · Hongjun Xiang
arXiv 2026-06-19 EN Bulk Photovoltaic Effect in Two-Dimensional Perovskite Oxides Chunmei Zhang · Jian Zhou · Liang Si
arXiv 2026-06-10 EN Multilayer Screening of Double and Conventional Perovskite Solar Cells Using SCAPS-1D and Machine Learning: Optimization of ETL, HTL, and Absorber for High-Efficiency Architectures Neda Nasiri · Seyed Mahdi Mastoor · Amirhosein Ahmadkhan Kordbacheh
arXiv 2026-06-05 EN Agentic multi-fidelity learning of quasiparticle and excitonic properties Arnab Neogi · Aaron Forde · Christopher A. Lane · Sergei Tretiak +1
arXiv 2026-05-07 EN Polarizable atomic multipoles for learning long-range electrostatics Dongjin Kim · Daniel S. King · Yoonjae Park · Roya Savoj +3
arXiv 2026-04-30 EN VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials Rogério Almeida Gouvêa · Gian-Marco Rignanese
arXiv 2026-04-28 EN Predicting challenging phase transitions with Bayesian active learning Lorenzo Bastonero · Gabriel Joalland · Chiara Cignarella · Lorenzo Monacelli +1
arXiv 2026-04-13 EN Nature-Inspired Hyperuniform Nanohole Patterning for Robust Broadband Absorption Enhancement in Perovskite Solar Cells Arpan Sur · Kawshik Nath · Ahmed Zubair
