Electronic and magnetic properties of V-doped anatase TiO${}_2$ from first principles

Abstract

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO${}_2$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti${}_{1-x}$V${}_x$O${}_2$ (x=6.25 and 12.5%), in good agreement with the poor conductivity of samples, while the standard calculation within generalized gradient approximation fails. Theoretical results show that V atoms tend to stay close and result in strong ferromagnetism through superexchange interactions. Oxygen vacancy induced magnetic polaron could produce long-range ferromagnetic interaction between largely separated magnetic impurities. The experimentally observed ferromagnetism in V-doped anatase TiO${}_2$ at room temperature may originate from a combination of short-range superexchange coupling and long-range bound magnetic polaron percolation.

arXiv comment12 pages and 4 figures (to be appeared in PRB as a brief report)

References in corpus (5)

• Appearance of room temperature ferromagnetism in Cu-doped TiO${}_{2-\delta }$ films
• Electronic Structure and Optical Properties of the Co-doped Anatase TiO${}_2$ Studied from First Principles
• Electric Field Effect in Diluted Magnetic Insulator Anatase Co:TiO2
• Signature of Carrier-Induced Ferromagnetism in Ti_{1-x}Co_{x}O_{2-delta}: Exchange Interaction Between High-Spin Co 2+ and the Ti 3d Conduction Band
• Evolution of ferromagnetic circular dichroism coincident with magnetization and anomalous Hall effect in Co-doped rutile TiO2

Cited by in corpus (1)

• Cloaking the magnons