Ni_4 NdB电子结构和磁性能第一性原理研究

易勇; 丁志杰; 李恺; 唐永建; 罗江山

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

中国工程物理研究院,激光聚变研究中心,绵阳621900

First-principles calculations of electronic structure and magnetism of Ni_4 NdB

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2.75eV呈现磁有序-磁有序崩溃转变.

关键词:

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.

Ni_4 NdB电子结构和磁性能第一性原理研究

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

中国工程物理研究院,激光聚变研究中心,绵阳621900

关键词:

First-principles calculations of electronic structure and magnetism of Ni_4 NdB

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

中国工程物理研究院,激光聚变研究中心,绵阳621900

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