Thermoelectric, Structural, Optoelectronic and Magnetic properties of double perovskite Sr2CrTaO6: First principle Study

Abstract

Using the full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT) as implemented in the Wien2k package, first principles calculations were performed to investigate structural, electronic, magnetic, optical and for the first time thermoelectric properties of Sr2CrTaO6 double perovskite compound. The exchange correlation potential is treated by the generalized gradient approximation (GGA) and GGA + U where U is on-site Coulomb interaction correction. The trans-blaha-modified Becke–Johnson (TB-mBJ-GGA) is also used. Obtained results for the structural, electronic, and magnetic properties are in good agreement with the available experimental data. Structural and electronic properties show that our compound shows half-metallic ferrimagnetic phase ground state. Optical properties such dielectric function, absorption coefficient and reflectivity were computed and confirm that our compound is very suitable for device applications in the major parts of the spectrum (infrared, visible and ultraviolet). The novelty of our work is the study of thermoelectric properties of Sr2CrTaO6 double perovskite such as electrical conductivity, Seebeck coefficient and factor of merit.