The calculated electronic and magnetic structure of martensite iron nitrides
- 1 March 1993
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 5 (9) , 1411-1418
- https://doi.org/10.1088/0953-8984/5/9/025
Abstract
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 Fe16N2 structure, the calculated average magnetic moment is smaller than that of experiment.Keywords
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