期刊
PHYSICA B-CONDENSED MATTER
卷 405, 期 6, 页码 1447-1451出版社
ELSEVIER
DOI: 10.1016/j.physb.2009.11.001
关键词
Electronic structure; First-principles; Diluted magnetic semiconductor
资金
- National 973 Project [2006CB921605]
- National Natural Science Foundation of China [20490210, 10574048, 10574047, 10774051]
We have investigated the electronic structure of Co-doped zinc-blende ZnO using first principles full potential linearized augmented plane-wave (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band Structure are examined The results reveal that the anti ferromagnetism (AFM) state is the ground state and the ferromagnetism (FM) state is the metastable one The obtained electronic structure reveal that the Co-doped zinc-blende ZnO exhibits metallic with LDA while a semiconductor within the LDA+U scheme in the AFM ground state The magnetic moments mainly arise from the Co atom with a little contribution from the nearest-neighboring O atoms due to the hybridization between the Co 3d states and the nearest-neighboring O 2p states. (C) 2009 Elsevier B.V All rights reserved
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