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

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) techniq...

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Veröffentlicht in:	Applied mathematics (Irvine, Calif.) Calif.), 2013-09, Vol.4 (9), p.1320-1325
Hauptverfasser:	Narejo, Ghous, Perger, Warren F.
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Sprache:	eng
Schlagworte:	Barium titanates
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description	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.
doi_str_mv	10.4236/am.2013.49178
format	Article
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title	A Novel Coupling between the Electron Structure and Properties of Perovskite Transition Metal Oxides
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