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The ab-initio computational techniques areemployed to extract the coupling between the electronic structure and magneticproperties for a wide variety of transition metal oxides. Optimized crystallinestructures are computed by employing Hartree Fock HF and Density FunctionalTheory DFT techniques. The hydrostatic pressure is employed upon theoptimized cubic crystalline structures of BaScO3, BaTiO3, BaVO3, BaCrO3, BaMnO3 and BaFeO3 to extract the coupling between the electronic structures andmagnetic properties originating due to electron spin polarizations.

KEYWORDS

Coupling; Spin; Strain

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.





Autor: Ghous Narejo, Warren F. Perger

Fuente: http://www.scirp.org/



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