Abstract
The electronic structure is analyzed to elucidate the magnetic and optical characters and the thermoelectric response of XCr2O4 (X = Zn, Cd) stabilized in the cubic phase by using DFT based FP-LAPW method. The modified Becke Johnson (mBJ) functional is utilized to compute precise band structures (BS) and density of states (DOS), which confirm ferromagnetic semiconducting behavior. The origin of ferromagnetism explored by computing crystal field energy (Delta(CF)),John-Teller energy (Delta(JT)) and exchange splitting energies Delta(EX)(d) and Delta(EX)(pd). It is found that strong hybridization results in decay in Cr the magnetic moment and creates the magnetic moments at the nonmagnetic sites. The optical parameters reveal the suitability for energy harvesting devices. Finally, the BoltzTraP code has been implemented to study the thermoelectric properties, which show that increase in temperature increases the electrical conductivity, thermal conductivity and the power factor, while Seebeck coefficient reduces. Hence, the studied compounds are also suitable for thermoelectric devices to realize useful alternative energy sources. (C) 2017 Elsevier B.V. All rights reserved.