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|Title:||Wurtzite NiO: A potential half-metal for wide gap semiconductors||Authors:||Wu, R.Q.
|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|
|Appears in Collections:||Staff Publications|
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