Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.2335970
Title: Wurtzite NiO: A potential half-metal for wide gap semiconductors
Authors: Wu, R.Q. 
Peng, G.W. 
Liu, L. 
Feng, Y.P. 
Issue Date: 2006
Citation: Wu, R.Q., Peng, G.W., Liu, L., Feng, Y.P. (2006). Wurtzite NiO: A potential half-metal for wide gap semiconductors. Applied Physics Letters 89 (8) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.2335970
Abstract: Calculations based on spin density functional theory (DFT), with and without on-site Coulomb and exchange term (U-J), were performed to study the structural and electronic properties of wurtzite NiO (w-NiO). A small hole pocket in the majority spin was found at the point in the band structure calculated with pure DFT. However, when a moderate value of U-J was included, it became half-metallic. With U-J=7.0 eV, w-NiO remains half-metallic when its lattice constant a is compressed to match that of SiC (3.09 Å) or stretched to match that of ZnO (3.28 Å), suggesting that w-NiO is a promising half-metallic electrode for these technologically important wide gap semiconductors in spintronic applications. © 2006 American Institute of Physics.
Source Title: Applied Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/98593
ISSN: 00036951
DOI: 10.1063/1.2335970
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