Department of Physics

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Ab-initio study of LiTm2O4 (Tm=V, Mn, Fe, Co & Ni)
(University of Management and Technology Lahore, 2017) Mohyuddin, Saima
The transition metal spinel oxides as the electrode materials for lithium ion batteries have been inspected comprehensively lately with large capacity and high working voltage. The structural, electronic, thermoelectric and magnetic physiognomies of LiTm2O4 (Tm=V, Cr, Mn, Fe, Co, Ni) have been reconnoitered contained by the framework of density functional theory using the full-potential linear zed augmented plane wave method. The ferromagnetic ground-state energies have been premeditated by using the optimized structures. To compute the precise prophecy of the electronic and magnetic properties of LiTm2O4 (Tm=V, Cr, Mn, Fe, Co, Ni), the modified Becke-Johnson local density approximation functional is reachable. The half-metallic behavior in these compounds has been exposed by the electronic band structures and density of states plots, which is elucidated in expressions of exchange and crystal field splitting energies and magnetic moments. The key parameters for thermo electric response i.e electrical conductivity, thermal conductivity, see beck coefficient and power factor are studied in detail. The considered compounds of LiTm2O4 (Tm=V, Cr, Mn, Fe, Co, Ni) have been revealed theoretically that they grow potential spintronic and Li-ions batteries applications.