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Half-metallicity of wurtzite NiO and w-NiO/ZnO (0001) interface: First principles simulation

Author(s): Zhongping Chen | Ling Miao | Xiangshui Miao

Journal: AIP Advances
ISSN 2158-3226

Volume: 1;
Issue: 2;
Start page: 022124;
Date: 2011;
Original page

First principles calculations based on density functional theory (DFT) are performed to investigate the structural, electronic and magnetic properties of wurtzite NiO (w-NiO) and w-NiO/ZnO (0001) interface. By applying DFT+U method we discover that wurtzite NiO retains the half-metallic behavior in the w-NiO/ZnO (0001) heterostructure. Through analyses of density of state, charge population and magnetic moments, we find the half-metallicity is weakened around the interface but the interface effect is quite localized. More over the interface configuration keeps a ferromagnetic ground state as bulk w-NiO does. Based on the simulations of epitaxial growth case, w-NiO is predicted to be a promising candidate for electrode injecting spin polarized currents.

Tango Jona
Tangokurs Rapperswil-Jona

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