Atomic control of conductivity versus ferromagnetism in wide-gap oxides via selective doping:: V, Nb, Ta in anatase TiO2

被引：151

作者：

Osorio-Guillen, Jorge ^{[1
]}

Lany, Stephan ^{[1
]}

Zunger, Alex ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.100.036601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We identify two general types of electronic behaviors for transition-metal impurities that introduce excess electrons in oxides. (i) The dopants introduce resonant states inside the host conduction band and produce free electrons; (ii) the dopants introduce a deep gap state that carries a magnetic moment. By combining electronic structure calculations, thermodynamic simulations, and percolation theory, we quantify these behaviors for the case of column V-B dopants in anatase TiO(2). Showing behavior (i), Nb and Ta dopants can convert the insulator TiO(2) into a transparent conductor. Showing behavior (ii), V dopants could convert nonmagnetic TiO(2) into a ferromagnet. Whether a dopant shows behavior (i) or (ii) is encoded in its atomic d orbital energy.

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页数：4

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