Electron doping and magnetic moment formation in N- and C-doped MgO

被引：75

作者：

Droghetti, A. ^{[1
]}

Sanvito, S.

机构：

[1] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 25期

关键词：

carbon; density functional theory; doping profiles; electronic structure; geometry; magnesium compounds; magnetic moments; nitrogen; FERROMAGNETISM; ORDER;

D O I：

10.1063/1.3152781

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The formation of the magnetic moment in C- and N-doped MgO is the result of a delicate interplay between Hund's coupling, hybridization, and Jahn-Teller distortion. The balance depends on a number of environmental variables including electron doping. We investigate such a dependence by self-interaction corrected density functional theory and we find that the moment formation is robust with respect to electron doping. In contrast, the local symmetry around the dopant is more fragile and different geometries can be stabilized. Crucially the magnetic moment is always extremely localized, making any carrier mediated picture of magnetism in d(0) magnets unlikely.

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页数：3

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