Structural and Electronic Properties of Delafossite CuGa1?xMnxO2(X=0.5) Nanocomposite: A First Principle Study

Abstract

In this paper, we investigate the structural and electronic properties of manganese doped delafossite CuGaO2 nanocomposite using first principle study based on density functional theory (DFT). The generalised gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) has been used for both the undoped and doped systems. The crystal structure of the material does not change after manganese doping. Our calculation shows that the doped structure is stable. However, the results reveal that the 50% Mn doping decreases the band gap of the delafossite CuGaO₂ system by 0.5 eV. The charge density distributions for the undoped CuGaO2 and CuGa_1-xMn_xO₂(x=0.5) are almost the same.