First-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N | Zendy

Qiang Liu | Zendy; Xinlu Cheng | Zendy; Fan Yong-Heng | Zendy; Yang Xiang-Dong | Zendy

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First-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N

Author(s) -

Qiang Liu,

Xinlu Cheng,

Fan Yong-Heng,

Yang Xiang-Dong

Publication year - 2009

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.58.2684

Subject(s) - electronic structure , plane wave , doping , materials science , density functional theory , electronic band structure , condensed matter physics , charge (physics) , band gap , physics , optoelectronics , optics , quantum mechanics

The first principles calculation of plane wave ultra-soft pseu-dopotential method based upon the denstiy functional theory and generalized gradient approximation have been adopted to investigate the energy band structure and electronic density of states and Mulilken charge population of Al and N codoped Zn1-xMgxO. The calculation indicates that the Al and N codoped Zn1-xMgxO has the trend of forming p-type Zn1-xMgxO.

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