TITLE:
A Novel Coupling between the Electron Structure and Properties of Perovskite Transition Metal Oxides
AUTHORS:
Ghous Narejo, Warren F. Perger
KEYWORDS:
Coupling; Spin; Strain
JOURNAL NAME:
Applied Mathematics,
Vol.4 No.9,
September
3,
2013
ABSTRACT: The ab-initio computational techniques are
employed to extract the coupling between the electronic structure and magnetic
properties for a wide variety of transition metal oxides. Optimized crystalline
structures are computed by employing Hartree Fock (HF) and Density Functional
Theory (DFT) techniques. The hydrostatic pressure is employed upon the
optimized cubic crystalline structures of BaScO3, BaTiO3, BaVO3, BaCrO3, BaMnO3 and BaFeO3 to extract the coupling between the electronic structures and
magnetic properties originating due to electron spin polarizations.