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

HTML  Download Download as PDF (Size: 1582KB)  PP. 1320-1325  
DOI: 10.4236/am.2013.49178    3,662 Downloads   5,455 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.

Share and Cite:

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.

Copyright © 2024 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.