First-principles calculations on magnetism of transition metal doped zinc oxide

被引：20
|
作者：
Yun, Sun Young [1 ]
Cha, Gi-Beom [1 ]
Kwon, Youngsoo [1 ]
Cho, Sunglae [1 ]
Hong, Soon C. [1 ]
机构：
[1] Univ Ulsan, Dept Phys, Ulsan 690749, South Korea
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2004年 / 272卷
关键词：
diluted magnetic semiconductor; ZnO; first principles calculation; magnetic moment;
D O I：
10.1016/j.jmmm.2003.12.566
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We calculated the electronic structure and magnetism of 3d or 4d transition metal-doped ZnO (TM0.25Zn0.75O: TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, and Ag), using the full potential linearized augmented plane method based on general gradient approximation for exchange - correlation potential. The magnetic moments of Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, and Ag in the systems were calculated to be 1.24, 3.78, 4.93, 4.24, 3.00, 2.00, 0.74, 1.00, and 0.00 mu(B), respectively. The calculated magnetic moment of Ti is not negligible in marked contrast to the previously calculated zero magnetic moment with Korringa - Kohn - Rostoker. The magnetic moment of a type of oxygen is sizable ( up to 0.18 mu(B)). (C) 2003 Elsevier B. V. All rights reserved.
引用
收藏
页码：E1563 / E1564
页数：2
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