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Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics

Irea Mosquera-Lois and Aron Walsh*

  • *Contact author: a.walsh@imperial.ac.uk

Predicting temperature-dependent optoelectronic properties of semiconductor defects with equivariant neural networks

Xiangzhou Zhu, Patrick Rinke, and David A. Egger

npj Comput Mater 12 176 (2026)

Guidelines for robust and reproducible point defect simulations in crystals

Alexander G. Squires, Seán R. Kavanagh, Aron Walsh, and David O. Scanlon

Nat Rev Mater 11 469 (2026)

Accelerating point-defect simulations using data-driven and machine learning approaches

Arun Mannodi-Kanakkithodi, Menglin Huang, Prashun Gorai, and Seán R. Kavanagh

MRS Bulletin 51 600 (2026)

Machine learning aided bandgap and defect engineering of mixed halide perovskites for photovoltaic applications

Ayush Kumar Pandey, Vivek Pandey, and Abhishek Tewari

Materials Today Physics 60 102003 (2026)

Dynamic chloride vacancy evolution enables thermally enhanced upconversion luminescence in Yb3+/Er3+ Co-doped Cs2NaBiCl6 double perovskites

Di Wu, Yuting Wu, Qi Wang, Zhiling Guo, Xinyue Yang, Zhangwen Long, Dacheng Zhou, Jingchang Lin, Tao Han, and Jianbei Qiu

Ceramics International 52 28367 (2026)

Machine Learning Potentials for Inorganic and Hybrid Lead Halide Perovskites: From Phase Stability to Defects and Interfaces

Tieyuan Bian, Wenjia Zhu, Qiong Lei, and Jun Yin

ACS Applied Materials & Interfaces 18 17219 (2026)

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