ELECTRONIC-STRUCTURE AND MAGNETISM OF TRANSITION-METAL-STABILIZED YFE12-XMX INTERMETALLIC COMPOUNDS
ELECTRONIC-STRUCTURE AND MAGNETISM OF TRANSITION-METAL-STABILIZED YFE12-XMX INTERMETALLIC COMPOUNDS
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DOI：
10.1103/physrevb.41.11790
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发表时间：
1990-06-15
影响因子：
3.7
通讯作者：
COEHOORN, R
中科院分区：
文献类型：
--
作者：
COEHOORN, R
采用增强球面波方法对具有ThMn 12结构的化合物YFe 12和YFe 8 M4（M= Ti，V，Cr，Mn，Mo，W）进行了自洽从头算能带结构计算.我们发现YFe 12是一个弱铁磁体：对于三个Fe位，大多数自旋3d带都没有被完全占据。利用外推的实验晶格参数，计算的总磁化强度（24.2 μ B/公式单位）和计算的磁矩减少后的Fe（i）原子被M原子取代与YFe 12− x M x（1≤ x≤ 3）化合物的实验数据吻合良好。计算的局部磁矩的中子衍射和穆斯堡尔谱实验的结果进行了比较，以及与一些结构相关的化合物的能带结构计算的结果。
Self-consistent ab initio band-structure calculations using the augmented-spherical-wave method were performed for the hypothetical compounds YFe 12 and YFe 8 M 4 (M= Ti, V, Cr, Mn, Mo, and W) with the ThMn 12 structure, in which the M atoms occupy the 8 (i) crystallographic sites. We found that YFe 12 is a weak ferromagnet: For none of the three Fe sites is the majority-spin 3d band completely occupied. Using extrapolated experimental lattice parameters, the calculated total magnetization (24.2 μ B/formula-unit) and the calculated moment reduction after replacement of the Fe (i) atoms by an M atom are in good agreement with experimental data on YFe 12− x M x (1≤ x≤ 3) compounds. The calculated local magnetic moments are compared with the results of neutron-diffraction and Mössbauer-spectroscopy experiments, as well as with the results of band-structure calculations on some structurally related compounds.