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Comprehensive DFT + U investigation of FrFeF3 Cubic Perovskite: Structural stability, mechanical strength, and optoelectronic potential

This study presents a first-principles investigation of cubic FrFeF3 halide perovskite using spin-polarized density functional theory with Hubbard correction (DFT+U). The structural, mechanical, thermal, electronic and optoelectronic properties of FrFeF3 are systematically examined and compared with...

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Principais autores: Ben Daoud Najoua, B. Riyani, A. Azdad, A. Boutahar, H. Lemziouka
格式: Artigo
語言:Inglês
出版: Elsevier 2026-07-01
叢編:Next Materials
主題:
DFT + U
FrFeF3
Fluoroperovskites
Optical properties
AIMD
Mechanical properties
在線閱讀:http://www.sciencedirect.com/science/article/pii/S2949822826008257
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