Ab initio study of the magnetic ordering in the semiconductors MnxTi1-xO2, CoxTi1-xO2 and FexTi1-xO2

被引：19

作者：

Errico, LA

Weissmann, M

Rentería, M

机构：

[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Fis, RA-1900 La Plata, Argentina

[2] Comis Nacl Energia Atom, Dept Fis, RA-1429 Buenos Aires, DF, Argentina

来源：

PHYSICA B-CONDENSED MATTER | 2004年 / 354卷 / 1-4期

关键词：

rutile TiO2; magnetic impurities; magnetic ordering; FLAPW;

D O I：

10.1016/j.physb.2004.09.074

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this work we present a set of density-functional-theory calculations in the systems MnxTi1-xO2, FexTi1-xO2, and CoxTi1-xO2. The calculations were performed with the full-potential linearized augmented plane wave method, assuming that the magnetic impurities substitutionally replace the Ti ions and considering different distributions of them in the host lattice. Our results show that the system CoxTi1-xO2 is ferromagnetic, while MnxTi1-xO2 is antiferromagnetic. In both cases, this is independent of the distribution of the impurities in the TiO2 lattice. First results obtained in the system FexTi1-xO2 are also presented. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：338 / 340

页数：3

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