Electronic Structures and Magnetism of Rutile TiO<sub class="a-plus-plus">2sub> with Vacancy Defects from First Principles: GGA + U Calculations

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• 作者：D. X. Li ; R. Q. Li ; Y. Chen ; J. Yang…
• 关键词：Electronic structure ; Magnetism ; GGA + U
• 刊名：Journal of Superconductivity and Novel Magnetism
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：30
• 期：1
• 页码：243-249
• 全文大小：
• 刊物类别：Physics and Astronomy
• 刊物主题：Strongly Correlated Systems, Superconductivity; Magnetism, Magnetic Materials; Condensed Matter Physics; Characterization and Evaluation of Materials;
• 出版者：Springer US
• ISSN：1557-1947
• 卷排序：30

文摘

The magnetism and the electronic structures of vacancy defects in rutile TiO<sub>2sub> 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 μ<sub>Bsub> 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 Ti<sub>15sub>O<sub>31sub> system causes a magnetic moment drop to 1.2 μ<sub>Bsub>/supercell.