Codoping: A possible pathway for inducing ferromagnetism in ZnO

被引：117

作者：

Lathiotakis, N. N. ^{[1
]}

Andriotis, Antonis N. ^{[2
]}

Menon, Madhu ^{[3
,4
]}

机构：

[1] NHRF, Inst Theoret & Phys Chem, Athens 11635, Greece

[2] FORTH, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece

[3] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA

[4] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 19期

关键词：

ab initio calculations; cobalt; copper; density functional theory; Fermi level; ferromagnetic materials; gradient methods; II-VI semiconductors; magnetic moments; semiconductor doping; semimagnetic semiconductors; superexchange interactions; zinc compounds;

D O I：

10.1103/PhysRevB.78.193311

中图分类号：

T [工业技术];

学科分类号：

08 [工学];

摘要：

A detailed ab initio (DFT/GGA and DFT/GGA+U) investigation of codoping ZnO with Co and Cu ions reveals the role of Cu and the existence of optimum structural dopant configurations which could lead to the enhancement of ferromagnetism. The role of the Cu ions in Zn(Co,Cu)O is to act as superexchange mediators while causing a remote delocalization through the hybridization of the Cu d(3z)(2)-r(2) spin-majority states with the O p states, thereby enhancing the ferromagnetism. The ferromagnetic state is found to be more favorable than the antiferromagnetic one if the Cu-d band is spin splitted. Such a process is reminiscent of the conventional RKKY interaction among magnetic impurities embedded in a metal.

引用

页数：4

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