First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

@article{Lang2014FirstprinciplesSO,
  title={First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites},
  author={Li Lang and J. Yang and Hengrui Liu and H. Xiang and X. G. Gong},
  journal={Physics Letters A},
  year={2014},
  volume={378},
  pages={290-293}
}
  • Li Lang, J. Yang, +2 authors X. G. Gong
  • Published 2014
  • Physics
  • Physics Letters A
  • Abstract The electronic properties of ABX 3 type compounds in the cubic phase are systematically studied using the first-principles calculations. The chemical trend of their properties as A or B or X varies is fully investigated. The optical properties of the ABX 3 compounds are also investigated. Our calculations show that taking into account the spin–orbit coupling effect is crucial for predicting the accurate band gap of these halide perovskites. We predict that CH 3 NH 3 SnBr 3 is a… CONTINUE READING
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