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

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DOI: 10.4236/am.2013.49178    3,243 Downloads   4,558 Views   Citations

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.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

G. Narejo and W. Perger, "A Novel Coupling between the Electron Structure and Properties of Perovskite Transition Metal Oxides," Applied Mathematics, Vol. 4 No. 9, 2013, pp. 1320-1325. doi: 10.4236/am.2013.49178.

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