Saleem Yousuf

Structural and electronic properties of half-metallic rare-earth perovskites

Systemic investigation of structural parameters and electronic properties inclusive of band profiles for BaPaO3 and BaUO3 have been performed. The empirical as well as DFT calculated lattice constants are in agreement with the previously reported results. The critical energy values confirm that the BaPaO3 has lesser migration energy than BaUO3. Both, these materials show a semiconducting, direct band gap in the low spin state with 2.3 eV for BaUO3 and for BaPaO3, its value is 3.9 eV.

Transport properties of spin polarised quaternary CoMnVAs alloy

The electronic structure and transport properties of CoMnVAs quaternary Heusler compound has been investigated first time by using the density functional theory. The material was found half-metallic ferromagnet in F-43m structure. Positive values of the different elastic parameters also confirm its structural stability. Present study predicts an energy band gap of 0.55 eV in localized minority spin channel at an equilibrium lattice constant of 5.75A. Post-DFT treatment predicts this material to be an n-type thermoelectric along with a high Seebeck coefficient of -45μV K-1 at room temperature.

Ferromagnetism in half-metallic quaternary FeVTiAl Heusler compound

The electronic structure and magnetic properties of FeVTiAl quaternary Heusler alloy have been investigated within the density functional theory framework. The material was found completely spin-polarized half-metallic Ferromagnet in the ground state with F-43m structure. The structural stability was further confirmed by calculating different elastic constants in the cubic phase. Present study predicts an energy band gap of 0.72 eV calculated in localized minority spin channel at an equilibrium lattice parameter of 6.0A. The calculated total spin magnetic moment of 2 µB/f.u. is in agreement with the Slater-Pauling rule for full Heusler alloys.