First principle calculation of physical properties of barium based chalcogenides BaM4S7 (M = Ga, Al); a DFT, DFT-D and hybrid functional HSE06 study
Keywords: خواص نوری خطی و غیر خطی; Ternary chalcogenides; Linear and nonlinear optical properties; Hybrid functional HSE06; Non centrosymmetric materials; Semiconductor; DFT-D correction