First-principles calculations to investigate Structural, Electronic, optical and mechanical properties of Cu-based fluoroperovskite XCuF3 (X = K, Ru)

Muhammad Usman,M. Bilal. Tahir,Soumaya Gouadria,N.R. Khalid,Jalil Rahman,Faisal Ali,M. Isa Khan,H. Elhosiny Ali,Hussein Alrobei,Meshal Alzaid

Computational and Theoretical Chemistry（2023）

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摘要

•Physical properties of cubic fluoroperovskites XCuF3 (X = K, Rb) were examined using DFT asimplemented in the CASTEP code.•The refractive index showed thatRbCuF3 is more transparent than KCuF3.•Due to their larger band gaps, both the materials can effectively absorb the ultraviolet radiations.•RbCuF3 may also serve as a coating layer for reflective applications because of its highly reflective surface.

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关键词

Cubic fluoroperovskites, KCuF3, RbCuF3, Indirect bandgap, CASTEP code

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