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...

وصف كامل

التفاصيل البيبلوغرافية
الحاوية / القاعدة:	Physica B: Condensed Matter
المؤلف الرئيسي:	2-s2.0-85218454750
التنسيق:	مقال
اللغة:	English
منشور في:	Elsevier B.V. 2025
الوصول للمادة أونلاين:	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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