C掺杂金红石结构TiO2的第一性原理研究
O441.2%O482.52%O482.54; 利用基于密度泛函的第一性原理研究了非磁性轻元素C掺杂金红石TiO2的性质,这在自旋电子和红外电子领域具有潜在的应用前景.结果显示:C原子更倾向于形成铁磁耦合并围绕在Ti原子周围,每个C原子的磁矩大约为1.3 μB.体系的铁磁性来源于p-d轨道杂化和类p-d杂化的p-p耦合共同作用,p-p耦合主要来自类p-t2g和价带p态耦合....
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| Published in | 红外与毫米波学报 Vol. 37; no. 2; pp. 129 - 134 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | Chinese |
| Published |
中国科学院上海技术物理研究所红外物理国家重点实验室,上海,200083%美国加利福尼亚大学物理系戴维斯分校,CA 95616-8677
2018
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| Subjects | |
| Online Access | Get full text |
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| Abstract | O441.2%O482.52%O482.54; 利用基于密度泛函的第一性原理研究了非磁性轻元素C掺杂金红石TiO2的性质,这在自旋电子和红外电子领域具有潜在的应用前景.结果显示:C原子更倾向于形成铁磁耦合并围绕在Ti原子周围,每个C原子的磁矩大约为1.3 μB.体系的铁磁性来源于p-d轨道杂化和类p-d杂化的p-p耦合共同作用,p-p耦合主要来自类p-t2g和价带p态耦合. |
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| AbstractList | O441.2%O482.52%O482.54; 利用基于密度泛函的第一性原理研究了非磁性轻元素C掺杂金红石TiO2的性质,这在自旋电子和红外电子领域具有潜在的应用前景.结果显示:C原子更倾向于形成铁磁耦合并围绕在Ti原子周围,每个C原子的磁矩大约为1.3 μB.体系的铁磁性来源于p-d轨道杂化和类p-d杂化的p-p耦合共同作用,p-p耦合主要来自类p-t2g和价带p态耦合. |
| Abstract_FL | First-principles calculations based on density functional theory have been performed on the nonmagnetic 2p light element carbon-doped rutile TiO2,which is very appealing for spintronics and infranics.The results show that carbon dopants tend to couple ferromagnetically around the Ti atom in the rutile structure, and the magnetic moment per C is about 1.3 μB.The ferromagnetism is predicted to be the collective effects from a p-d exchange hybridization and a p-d exchange-like p-p coupling interaction,between the impurity(p-like t2g)and valence(p) states. |
| Author | 黄文超 王晓芳 陆卫 陈效双 方敬尧 |
| AuthorAffiliation | 中国科学院上海技术物理研究所红外物理国家重点实验室,上海,200083%美国加利福尼亚大学物理系戴维斯分校,CA 95616-8677 |
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| Author_FL | HUANG Wen-Chao FONG Ching-Yao CHEN Xiao-Shuang WANG Xiao-Fang LU Wei |
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| DOI | 10.11972/j.issn.1001-9014.2018.02.001 |
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| DocumentTitle_FL | Understanding ferromagnetism in Carbon-doped rutile TiO2:first-principles calculations |
| EndPage | 134 |
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| Issue | 2 |
| Keywords | half-metallicity 第一性原理 p-p耦合 ferromagnetism first principles 铁磁性 半金属 p-p coupling |
| Language | Chinese |
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| Publisher | 中国科学院上海技术物理研究所红外物理国家重点实验室,上海,200083%美国加利福尼亚大学物理系戴维斯分校,CA 95616-8677 |
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| Snippet | O441.2%O482.52%O482.54; 利用基于密度泛函的第一性原理研究了非磁性轻元素C掺杂金红石TiO2的性质,这在自旋电子和红外电子领域具有潜在的应用前景.结果显示:C原子更倾向于形成铁磁耦合并围绕在Ti原子周围,每个C原子的磁矩大约为1.3... |
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| Title | C掺杂金红石结构TiO2的第一性原理研究 |
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