A Novel Coupling between the Electron Structure and Properties of Perovskite Transition Metal Oxides

Ghous Narejo, Warren F. Perger

Electrical Engineering Department, Michigan Tech University, Houghton, USA.

DOI: 10.4236/am.2013.49178                

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.

Keywords

Coupling; Spin; Strain

Conflicts of Interest

The authors declare no conflicts of interest.

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