Effect of partial site occupation on the magnetic properties of Nd{sub 2}Fe{sub 17{minus}x}Si{sub x} by supercell calculation
- Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
- National Laboratory for Surface Science and Institute of Semiconductors, Chinese Academy of Sciences, Beijing, People`s Republic of (China)
The magnetic properties of the Nd{sub 2}Fe{sub 17{minus}x}Si{sub x} intermetallic compounds are studied by means of spin-polarized supercell calculations in which the selected sites of substitution are close to the situations in real samples. It is shown that the average Fe moment increases with x and saturates near x=3. This correlates quite well with the experimental dependence of {ital Tc} on x. The difference between supercell and unit cell calculations are pointed out and the influence of Si atoms on the density of states of the nearby Fe atoms is emphasized. {copyright} {ital 1997 American Institute of Physics.}
- Research Organization:
- University of Missouri
- DOE Contract Number:
- FG02-84ER45170
- OSTI ID:
- 582039
- Report Number(s):
- CONF-961141--
- Journal Information:
- Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 8 Vol. 81; ISSN JAPIAU; ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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