The calculated electronic and magnetic structure of martensite iron nitrides
Zhi-qiang Li; Zhi-qiang Li; Inst. of Phys., Acad. Sinica, Beijing, China
Журнал:
Journal of Physics: Condensed Matter
Дата:
1993-03-01
Аннотация:
The electronic structure and local magnetic moment of BCT-FeN compounds were calculated by the first-principles self-consistent cluster method. For the alpha '-martensite, the author found that the magnetic moment of the first-neighbour Fe atoms of N was reduced while that of the second-neighbour Fe atoms was increased compared with those of pure BCC-iron; this was attributed to the concomitant effects of p-d interactions and tetragonal elongation of BCT-FeN, and was in good agreement with experiment. For the Fe<sub>16</sub>N<sub>2</sub> structure, the calculated average magnetic moment is smaller than that of experiment.
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