Abstract

BLAHA, L. F. et al. The first principle calculations of structural, magneto-electronic, elastic, mechanical, and thermoelectric properties of half-metallic double perovskite oxide Sr₂TiCoO₆. Rev. mex. fis. [online]. 2021, vol.67, n.1, pp.114-122.  Epub Jan 31, 2022. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.67.114.

The structural, elastic, mechanical, magneto-electronic, and thermoelectric properties of Sr2TiCoO6 double perovskite oxide have been studied within the framework of density functional theory. The FP-LAPW method within the (GGA) and (mBJ) approximations is chosen in the computational approach. This alloy crystallizes in a cubic structure with the ferromagnetic phase. The computed lattice constant was found to agree with the available experimental results. This compound shows the half-metallic ferromagnetic properties. A value of 1 μB is found for the total magnetic moment with an important contribution from Co atoms. The elastic parameters reveal that Sr2TiCoO6 as being super hard and brittle. We calculated the thermoelectric properties of Sr2TiCoO6using the Boltzmann transport equations within the DFT in a temperature range from 100 to 1000 K. The transport parameters like Seebeck coefficient, electrical thermal conductivity, the electrical conductivity, and the power factor, have been put together to establish their thermoelectric response. Our findings clearly demonstrate an improvement in the power factor with increasing temperature.

Keywords : Density functional theory; double perovskite oxide; half-metallic; ferromagnetic; elastic and mechanical properties; transport properties.