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cond-mat.mtrl-sci2024
Effects of model size in density-functional-theory study of alloys: A case study of CsPbBrCl
Fang Pan, Lin Yang, Zhuangde Jiang +3
The primary challenge of density-functional-theory exploration of alloy systems concerns the size of computational model. Small alloy models can hardly exhibit the chemical disorde…
cond-mat.mtrl-sci2024
Mixed-halide perovskite alloys and : New insight of configuration entropy effect from first principles and phase diagrams
Fang Pan, Junni Zhai, Jinyu Chen +8
Stability is one of the key issues in mixed-halide perovskite alloys which are promising in emergent optoelectronics. Previous density-functional-theory (DFT) and machine learning…
cond-mat.mtrl-sci2023★ 1 cited
Structural disorder by octahedral tilting in inorganic halide perovskites: New insight with Bayesian optimization
Jingrui Li, Fang Pan, Guo-Xu Zhang +8
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structu…