Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA + U Calculations

被引：0
作者：
D. X. Li
R. Q. Li
Y. Chen
J. Yang
X. T. Guo
机构：
[1] Anshun University,College of Mathematics and Physics
[2] Institute of High Energy Physics,Key Laboratory of Nuclear Analysis Techniques
[3] Chinese Academy of Sciences,undefined
来源：
Journal of Superconductivity and Novel Magnetism | 2017年 / 30卷
关键词：
Electronic structure; Magnetism; GGA + U;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The magnetism and the electronic structures of vacancy defects in rutile TiO2 crystals are calculated by using the first-principles projector augmented wave pseudopotential way. O single vacancy does not show magnetism. But, O divacancy has a magnetic moment of about 2.0 μB each divacancy, which is primarily attributed to the Ti 3d states and the hybridization between the O 2p states and Ti 3d states. The origin of magnetism with Ti vacancy or divacancy is primarily attributed to the O 2p states. The mutual compensation mechanism in the Ti15O31 system causes a magnetic moment drop to 1.2 μB/supercell.
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页码：243 / 249
页数：6
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