Ab initio study of ferromagnetism induced by magnetic impurities in rutile TiO2

被引：21

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 STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2004年 / 241卷 / 10期

关键词：

D O I：

10.1002/pssb.200304869

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni- doped rutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO2) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration. (C) 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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页码：2399 / 2403

页数：5

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