Revisiting the effects of spin-orbit coupling and dispersion correction on the structural and electronic properties of APbI3 (A=MA, FA) halide perovskite

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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...

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Bibliographic Details
Published in:	Physica B: Condensed Matter
Main Author:	2-s2.0-85218454750
Format:	Article
Language:	English
Published:	Elsevier B.V. 2025
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85218454750&doi=10.1016%2fj.physb.2025.417075&partnerID=40&md5=8b8bd6caf422d7a354adbcd1c7e98cdd

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