First-principles calculations on the local magnetic properties of BCC Fe-Cr alloys
Zhiqiang Li; Helie Luo; Zhiqiang Li; Inst. of Phys., Acad. Sinica, Beijing, China; Helie Luo; Inst. of Phys., Acad. Sinica, Beijing, China
Журнал:
Journal of Physics: Condensed Matter
Дата:
1991-11-18
Аннотация:
The embedded-cluster model within the framework of the discrete variational method is used to carry out self-consistent-field electronic structure calculations for the local magnetic moment, isomer shift and the hyperfine fields on several distinct iron sites in a disordered Fe-Cr alloy. The authors present these quantities as a function of the number of nearest and next-nearest Cr neighbours. The results for the variations in these quantities due to the presence of Cr atom neighbours are in good agreement with experiment. The results are compared with the calculations on Fe-Si alloys.
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