| Ni4NdB电子结构和磁性能第一性原理研究 |
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| 引用本文： | 易勇,丁志杰,李恺,唐永建,罗江山.Ni4NdB电子结构和磁性能第一性原理研究[J].物理学报,2011,60(9):97503-097503. |
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| 作者姓名： | 易勇 丁志杰 李恺 唐永建 罗江山 |
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| 作者单位： | (1)四川省非金属复合与功能材料重点实验室,省部共建国家重点实验室培育基地,绵阳 621010;中国工程物理研究院,激光聚变研究中心,绵阳 621900; (2)中国工程物理研究院,激光聚变研究中心,绵阳 621900 |
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| 基金项目： | 国家自然科学基金(批准号:10476024)资助的课题. |
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| 摘 要： | 采用第一性原理,在局域自旋密度近似LSDA及LSDA+U近似,对Ni4NdB化合物进行结构优化,计算体系晶格常数,电子结构和磁性能.结果表明,Ni4NdB为带隙很小的金属导体,存在Nd-Ni铁磁耦合,体系总磁矩由Nd原子局域磁矩提供.体系原子成键较为复杂,Nd原子与近邻Ni原子成金属键,Nd原子与近邻B原子成较强离子键,Ni原子与近邻Ni原子间存在间接交换相互作用.在U作用下,体系磁矩与Nd原子磁矩变化一致,Ni原子磁矩在2.75 eV呈现磁有序-磁有序崩溃转变
关键词：
密度泛函理论
电子结构
磁性能
稀土过渡金属间化合物
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| 关 键 词： | 密度泛函理论 电子结构 磁性能 稀土过渡金属间化合物 |
| 收稿时间： | 8/2/2010 12:00:00 AM |
First-principles calculations of electronic structure and magnetism of Ni4NdB |
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| Yi Yong,Ding Zhi-Jie,Li Kai,Tang Yong-Jian and Luo Jiang-Shan.First-principles calculations of electronic structure and magnetism of Ni4NdB[J].Acta Physica Sinica,2011,60(9):97503-097503. |
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| Authors: | Yi Yong Ding Zhi-Jie Li Kai Tang Yong-Jian and Luo Jiang-Shan |
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| Institution: | State Key Laboratory Cultivation Base for Nonmetal Composite and Functional Materials, Mianyang 621010, China;Research Center of Laser Fusion of CAEP, Sichuan Mianyang 621900, China;State Key Laboratory Cultivation Base for Nonmetal Composite and Functional Materials, Mianyang 621010, China;Research Center of Laser Fusion of CAEP, Sichuan Mianyang 621900, China;Research Center of Laser Fusion of CAEP, Sichuan Mianyang 621900, China;Research Center of Laser Fusion of CAEP, Sichuan Mianyang 621900, China;Research Center of Laser Fusion of CAEP, Sichuan Mianyang 621900, China |
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| Abstract: | The geometry optimization, the electronic and magnetic properties of the compound Ni4NdB are studied by using first-principles within the local spin-density approximation (LSDA) and the LSDA+U approximation. The results indicate that the system is a metallic conductor with very small band gap, and that the total magnetic moment is provided by the local Nd magnetic moment. The system has very complex bonding, where Nd atoms and the neighboring Ni atoms form metal bonding, also Nd atoms and the neighboring B atoms form the strong ionic banding, besides Ni atoms and the neighboring Ni atoms forming an indirect exchange interaction. Under coulomb interaction, the system magnetic moment is consistent with that of the local Nd atom, and the collapse of magnetic ordering in 2.75 eV happens to the local Ni magnetic moment. |
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| Keywords: | density functional theory electronic structure magnetic property rare earth-transition metal compound |
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