Half-metallicity in a superlattice: A first-principles study
1 KAUST, PSE Division - Thuwal 23955-6900, Kingdom of Saudi Arabia
2 Institut für Physik, Universität Augsburg - 86135 Augsburg, Germany, EU
Received: 28 January 2013
Accepted: 10 June 2013
We 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.
PACS: 73.20.-r – Electron states at surfaces and interfaces / 75.70.-i – Magnetic properties of thin films, surfaces, and interfaces / 78.20.-e – Optical properties of bulk materials and thin films
© EPLA, 2013