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...
| Published in: | PHYSICA B-CONDENSED MATTER |
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| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
| Published: |
ELSEVIER
2025
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| Subjects: | |
| Online Access: | https://www-webofscience-com.uitm.idm.oclc.org/wos/woscc/full-record/WOS:001435104800001 |