Study of electronic, magnetic and thermoelectric properties of AV sub(2)O sub(4) (A = Zn, Cd, Hg) by using DFT approach

Abstract

We have investigated the electronic structure, magnetic and thermoelectric behavior of AV sub(2)O sub(4) (A = Zn, Cd, Hg) by using first principle calculations. Various properties are extracted from the computed band structures (BS) and the densities of states (DOS). The studied compounds reveal half-metallic ferromagnetic (HMF) nature. The origin and nature of the observed ferromagnetism is described in terms of the calculated crystal field (delta sub(CF)), John-Teller (delta sub(JT)), direct delta sub(EX)) (d) and indirect exchange delta sub(EX) (pd) energies. The strong hybridization of V-3d states with the O-2p state under the influence of octahedral environment reduces magnetic moment of V-atom and generates a fraction of the magnetic moments at Zn/Cd/Hg and O sites. The thermoelectric response is evaluated by calculating electrical conductivity (alpha/Tau), thermal conductivity (Kappa/Tau), seebeck coefficient (S), power factor (P) and thermal efficiency by using BoltzTraP code.