First-principles study of electronic structure and magnetic properties of Mg1-xCrxO

被引：1

作者：

Sun, Lang ^{[1
]}

Li, Guangshe ^{[1
]}

Cheng, Wendan ^{[1
]}

Li, Liping ^{[1
]}

机构：

[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch, Key Lab Optoelect Mat Chem & Phys, Fuzhou 350002, Fujian, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 29-30期

关键词：

Diluted magnetic semiconductors; Half-metallic ferromagnetic; First-principles calculations; HALF-METALLIC FERROMAGNETS; SPINTRONICS; MGOCR3+;

D O I：

10.1016/j.ssc.2010.05.019

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Electronic structures of Mg1-xCrxO (x = 0, 0.25, 0.5, 0.75) were investigated based on first-principles calculations using generalized gradient approximation (GGA) and GGA + U. Different magnetic and electronic properties are predicted from the calculated spin-dependent density of states near the Fermi surface. Using the GGA method, Mg1-xCrxO is calculated to be ferromagnetic at x = 0.25 and antiferromagnetic at x = 0.5 and 0.75. Alternatively, the ferromagnetic state is stable for all dopant levels when using the GGA + U method. Mg1-xCrxO is also half-metallic and its relevant metallic nature is calculated to be highly dependent on the spin state and the dopant levels: the DOS distributions exhibit metallic characteristics for spin-up electrons at x = 0.25, or for spin-down electrons at x = 0.5, or even for both at x = 0.75. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：1287 / 1290

页数：4

共 26 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].