Electronic and magnetic properties of beryllium oxide with 3d impurities from first-principles calculations

被引：15
|
作者：
Gorbunova, M. A.
Shein, I. R.
Makurin, Yu. N.
Kliko, V. S.
Lvanovskii, A. L.
机构：
[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620041, Russia
[2] Ural State Tech Univ, Ekaterinburg 620002, Russia
来源：
PHYSICA B-CONDENSED MATTER | 2007年 / 400卷 / 1-2期
基金：
俄罗斯基础研究基金会;
关键词：
beryllium oxide; 3d impurities; Electronic; magnetic structure; ab-initio calculations;
D O I：
10.1016/j.physb.2007.06.017
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The ab initio VASP PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of wurtzite-like beryllium oxide (BeO) doped with all 3d metals. Adding of 3d metal ions into BeO transforms the initial non-magnetic insulator BeO into series of magnetic and non-magnetic materials with various functional properties. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：47 / 52
页数：6
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