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A Novel Coupling between the Electron Structure and Properties of Perovskite Transition Metal Oxides
Electrical Engineering Department, Michigan Tech University, Houghton, USA
Electrical Engineering Department, Michigan Tech University, Houghton, USA
- 1 Electrical Engineering Department, Michigan Tech University, Houghton, USA
- 2 Electrical Engineering Department, Michigan Tech University, Houghton, USA
Applied Mathematics·Volume 04 (2013)·Pages 1320–1325·Published 30 August 2013·DOI10.4236/am.2013.49178
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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 BaScO 3 , BaTiO 3 , BaVO 3 , BaCrO 3 , BaMnO 3 and BaFeO 3 to extract the coupling between the electronic structures and magnetic properties originating due to electron spin polarizations.
KeywordsCouplingSpinStrain
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