A linear muffin-tin orbital calculation of local electronic and magnetic properties of YFe10Mo2 and YFe10Mo2N

被引：0
|
作者：
Yang, JB [1 ]
Cui, B
Mao, WH
Yang, YC
Chen, DF
Yang, YL
Gou, C
机构：
[1] Peking Univ, Dept Phys, Beijing 100871, Peoples R China
[2] Acad Sinica, Inst Atom Energy, Beijing 102413, Peoples R China
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1998年 / 67卷 / 02期
关键词：
the LMTO method; band calculation; YFe10Mo2; YFe10Mo2N; magnetic moments; hyperfine interaction; neutron diffraction;
D O I：
10.1143/JPSJ.67.576
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Structure and magnetic properties of YFe10Mo2 and YFe10Mo2N compounds have been studied with neutron diffraction and self-consistent spin-polarized linear muffin-tin orbital (LMTO) band calculation. The diffraction results indicate that the nitrogen atoms are located at 2b sites with nearly 99% occupancy. The electronic structure calculations give excellent results for site-dependent Fe magnetic moments and hyperfine fields. The interstitial-atom effect on the local magnetic moments and hyperfine fields is explained with magneto-volume effect and chemical bonding effect. The contributions of the magneto-volume effect and the chemical bonding effect of the nitrogen to the magnetic moments (mu(Loc)), Fermi-contact hyperfine fields (H-FC) and isomer shifts (IS) are reported.
引用
收藏
页码：576 / 582
页数：7
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