DFT insights into half metallic ferromagnetism of new cubic PerovskiteVYO3 for spintronics application

Abstract

The electronic structure, magnetic, optical, thermodynamic and thermoelectric properties of Vanadium-based perovskite VYO3 system are systematically investigated via first-principle computations. FP-LAPW method within PBE-GGA and LSDA, based on the density functional theory (DFT), executed in the WIEN2k-19.1 package is used for the computations. To improve the calculations of the electronic structure as well as magnetic characteristics, the Trans-Blaha modified Becke-Johnson (TB-mBJ) exchange potential is used, which can precisely calculate the energy gap of solids. The computed electronic structure reveals the half-metallic ferromagnetic nature for the investigated compound with total magnetic moment of 2.00008μB. The ferromagnetic phase of VYO3 is energetically more stable with negative cohesive energy, according to our findings. This agrees well with the available similar experimental as well as theoretical calculations. The estimated magnetic moments in VYO3 originate especially from the V-3d state electrons. A semiconductor gap (2.19 eV) has been obtained in minority spin channel while in majority spin channel, the metallic character is dominating, and therefore VYO3 exhibits half-metallic behaviour. The 2D electronic charge density designs in [110] plane indicate the existence of ionic bonding among (O2–-V3+- O2–) and (O2–-Y2+- O2–) bonds to construct all VYO3crystals. The thermodynamic quantities such as coefficient of thermal expansion, Grüneisen parameter, Debye temperature, specific heat capacity have also been analysed up to 1200 K and 80 GPa using Gibbs program. We have used TB-mBJ approximation to evaluate the optical properties by computing the complex dielectric function using with, other parameters are derived. Finally, we have also examined the transport properties i.e., Seebeck coefficient, electrical conductivity, power factor in the range 100–1200 K by semi-classical Boltzmann transport theory.