DFT based simulation for semiconductor behavior of XGeCl3 (X=K, Rb) halide perovskites under hydrostatic pressure
merve özcan,
Ali Kemal Havare,
İlayda Dervişoğlu
Abstract:The structural and electronic properties of XGeCl3 (X = K, Rb) were calculated under hydrostatic pressure from 0 to 8 GPa using density functional theory (DFT). It is used Projector Augmented Wave (PAW) method which describes electron-ions interaction. The exchange-correlation functional energy functional was computed using Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). It was observed that the lattice parameters and bond length of XGeCl3 (X = K, Rb) compounds examined by introducing hy… Show more
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