Half-metallicity in a BiFeO<sub>3</sub>/La<sub>2/3</sub>Sr<sub>1/3</sub>MnO<sub>3</sub> superlattice: A first-principles study
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
Permanent link to this recordhttp://hdl.handle.net/10754/562801
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AbstractWe present first-principles results for the electronic, magnetic, and optical properties of the heterostructure as obtained by spin-polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of is fully maintained. © EPLA, 2013.
SponsorsFinancial support by the Deutsche Forschungsgemeinschaft (TRR 80) is gratefully acknowledged.
JournalEPL (Europhysics Letters)