Electronic and optical properties of 3d-4d double perovskite Sr2VNbO6: a first-principles DFT+DMFT study

Double perovskite oxides (A2BB'O6) have drawn enormous interest due to their large variety of emergent properties. We use first-principles DFT+DMFT method to study the electronic and optical properties of Sr2VNbO6, which has both 3d (V) and 4d (Nb) electrons with varying degree of on-site interaction strengths. With both parent compounds SrVO3 and SrNbO3 shown to be promising transparent conductors on the opposite ends of the visible spectrum, we explore the optical properties of the ordered double perovskite Sr2VNbO6. We show that the electronegativity difference and the resulting possibility of charge transfer between the two transition metal cations affect the electronic structure and optical properties such as plasma frequency.