Ferromagnetism in Defective TiO2: First-principles Calculations

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2016, Vol. 33 ›› Issue (4): 477-482.

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Ferromagnetism in Defective TiO₂: First-principles Calculations

ZONG Zhaocun^1,2, ZHANG Cunxi^1,2, QIN Xiaoping^1,2

1. College of Mathematics, Physics and Information Science, Zhejiang Ocean University, Zhoushan, Zhejiang 316022, China;
2. Key Laboratory of Oceanographic Big Data Mining & Application of Zhejiang Province, Zhoushan, Zhejiang 316022, China

Received:2015-08-20 Revised:2015-11-11 Online:2016-07-25 Published:2016-07-25

Abstract

Abstract: Coexistence of Ti vacancies and O vacancies is calculated to study ferromagnetic ordering in undoped rutile TiO₂. It shows that O vacancy (V_O) favors magnetic state in undoped TiO₂. Spin polarization induced by V_O is more localized than that induced by V_Ti, which is the reason that FM coupling of two V_O is weaker than that of two V_Ti . FM coupling of two V_Ti is strengthened as V_O is introduced. Long-range FM coupling between two separate V_Ti is mediated by electrons introduced by V_O. Magnetic moments induced by two V_O quenched as V_Ti is introduced. V_O contributes magnetic moment only if the number of V_O is more than twice that of V_Ti. It is in quantitative agreement with experimental results that V_O can promote ferromagnetic ordering, and magnetic moment increase with increase of the number of V_O.

Key words: undoped TiO₂, Ti vacancy, O vacancy, ferromagnetism

CLC Number:

O469

ZONG Zhaocun, ZHANG Cunxi, QIN Xiaoping. Ferromagnetism in Defective TiO₂: First-principles Calculations[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(4): 477-482.

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Ferromagnetism in Defective TiO₂: First-principles Calculations

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