Electronic and magnetic properties of V-doped anatase TiO2 from first principles

We report a first-principles study on the geometric, electronic, and magnetic properties of V-doped anatase TiO2. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti1−xVxO2 (x=6.25% and 12.5%), in good agreement with the poor conductivity of samples,...

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Main Authors:	Du, Xiaosong, Li, Qunxiang, Su, Haibin, Yang, Jinlong
Other Authors:	School of Materials Science & Engineering
Format:	Article
Language:	English
Published:	2011
Subjects:	DRNTU::Engineering::Materials::Magnetic materials
Online Access:	https://hdl.handle.net/10356/92048 http://hdl.handle.net/10220/6924
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Institution:	Nanyang Technological University
Language:	English

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spelling	sg-ntu-dr.10356-920482023-07-14T15:57:38Z Electronic and magnetic properties of V-doped anatase TiO2 from first principles Du, Xiaosong Li, Qunxiang Su, Haibin Yang, Jinlong School of Materials Science & Engineering DRNTU::Engineering::Materials::Magnetic materials We report a first-principles study on the geometric, electronic, and magnetic properties of V-doped anatase TiO2. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti1−xVxO2 (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 TiO2 at room temperature may originate from a combination of short-range superexchange coupling and long-range bound magnetic polaron percolation. Published version 2011-07-19T05:59:54Z 2019-12-06T18:16:26Z 2011-07-19T05:59:54Z 2019-12-06T18:16:26Z 2006 2006 Journal Article Du, X., Li, Q., Su, H. & Yang, J. (2006). Electronic and magnetic properties of V-doped anatase TiO2 from first principles. Physical Review B, 74. https://hdl.handle.net/10356/92048 http://hdl.handle.net/10220/6924 10.1103/PhysRevB.74.233201 en Physical review B © 2006 American Physical Society. This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society. The paper can be found at: [DOI: http://dx.doi.org/10.1103/PhysRevB.74.233201]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 4 p. application/pdf
institution	Nanyang Technological University
building	NTU Library
continent	Asia
country	Singapore Singapore
content_provider	NTU Library
collection	DR-NTU
language	English
topic	DRNTU::Engineering::Materials::Magnetic materials
spellingShingle	DRNTU::Engineering::Materials::Magnetic materials Du, Xiaosong Li, Qunxiang Su, Haibin Yang, Jinlong Electronic and magnetic properties of V-doped anatase TiO2 from first principles
description	We report a first-principles study on the geometric, electronic, and magnetic properties of V-doped anatase TiO2. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti1−xVxO2 (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 TiO2 at room temperature may originate from a combination of short-range superexchange coupling and long-range bound magnetic polaron percolation.
author2	School of Materials Science & Engineering
author_facet	School of Materials Science & Engineering Du, Xiaosong Li, Qunxiang Su, Haibin Yang, Jinlong
format	Article
author	Du, Xiaosong Li, Qunxiang Su, Haibin Yang, Jinlong
author_sort	Du, Xiaosong
title	Electronic and magnetic properties of V-doped anatase TiO2 from first principles
title_short	Electronic and magnetic properties of V-doped anatase TiO2 from first principles
title_full	Electronic and magnetic properties of V-doped anatase TiO2 from first principles
title_fullStr	Electronic and magnetic properties of V-doped anatase TiO2 from first principles
title_full_unstemmed	Electronic and magnetic properties of V-doped anatase TiO2 from first principles
title_sort	electronic and magnetic properties of v-doped anatase tio2 from first principles
publishDate	2011
url	https://hdl.handle.net/10356/92048 http://hdl.handle.net/10220/6924
_version_	1773551415696818176

Electronic and magnetic properties of V-doped anatase TiO2 from first principles

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