Enhancement of electronic, mechanical and thermoelectric properties of pervoskite SrYO3 (Y= V; Cr and Fe) used in automotive embedded system

The generalized gradient approximation GGA, GGA + U, where U is the Hubbard potential U and Tran–Blaha-modified Becke–Johnson (TB-mBJ–GGA) potential have been used to calculate the ground-state response of SrYO3 (Y= V; Cr and Fe) Perovskite Oxides. For this purpose, we use the full-potential linearized augmented plane wave method along with the spin-polarized calculations implemented in WIEN2k simulation code. The optimization curves of the three compounds confirm their stable structures. The mechanical stability is achieved through the calculation of the elastic parameters. A strong elastic anisotropy for the three compounds is depicted. SrVO3, SrCrO3 are ductile but SrFeO3 is brittle. Moreover, the electronic properties are calculated using Band Structure and Density of States, SrVO3 and SrFeO3 are metallic using GGA but half metallic with GGA+U and TB-mBJ–GGA.SrCrO3 is half metallic for the three approximations.We can also note that P type conductivity is observed for SrCrO3 and SrFeO3 and N type conductivity for SrVO3. The total magnetic moments of all compounds are integers which confirm their half metallicity with a 100% spin polarization, which makes them promising candidates for spintronic and embedded system applications. The contribution of Y atoms is dominant to the overall magnetic behavior of alloys. The thermoelectric characteristics are also elaborated such us thermal conductivity and Seebeck coefficient, within the temperature range 300-1000K. We can observe that SrCrO3 and SrFeO3 show promising thermoelectric properties with significant figure of merit ZT values of 1 at room temperature.