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

Zhongping Chen | Zendy; Ling Miao | Zendy; Xiangshui Miao | Zendy

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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

Publication year - 2011

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.3596117

Subject(s) - non blocking i/o , wurtzite crystal structure , materials science , condensed matter physics , density functional theory , heterojunction , ferromagnetism , epitaxy , magnetic moment , ground state , optoelectronics , nanotechnology , chemistry , computational chemistry , physics , zinc , metallurgy , atomic physics , layer (electronics) , biochemistry , catalysis

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

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