Revisiting the effects of spin-orbit coupling and dispersion correction on the structural and electronic properties of APbI3 (A=MA, FA) halide perovskite
Predicting the energy band gap for FAPbI3 and MAPbI3 halide perovskites using density functional theory (DFT) methods often faces several difficulties and challenges. We investigated the effects of spin-orbit coupling (SOC) and dispersion corrections in DFT calculations on the crystal structure, ele...
| 發表在: | Physica B: Condensed Matter |
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| 主要作者: | |
| 格式: | Article |
| 語言: | English |
| 出版: |
Elsevier B.V.
2025
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| 在線閱讀: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85218454750&doi=10.1016%2fj.physb.2025.417075&partnerID=40&md5=8b8bd6caf422d7a354adbcd1c7e98cdd |