FP-LMTO study on the native shallow donor in ZnO

Sun Yuming,Xu Pengshou,Shi Chaoshu,Xu Faqiang,Pan Haibin,Lu Erdong

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA（2001）

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摘要

First-principle calculations are performed on ZnO:V-O, ZnO:V-Zn and ZnO:Zn-I using a FP-LMTO (full potential linear muffin-tin orbital) method. The results prove that the Zn-I is the dominant donor in ZnO, and V-Zn, a shallow acceptor, while V-O is a deep donor. (C) 2001 Elsevier Science B.V. All rights reserved.

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关键词

FP-LMTO,donor,ZnO

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