Magnetic structure and Fe moment distribution in Nd{sub 3}Fe{sub 28}Ti and Nd{sub 3}Fe{sub 29} compounds
- Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
- University of Missouri Research Reactor, Columbia, Missouri 65211 (United States)
We have carried out spin-polarized calculations for the Nd{sub 3}Fe{sub 28}Ti and the hypothetical Nd{sub 3}Fe{sub 29} (3{endash}29 phase) compounds using the first-principles OLCAO method. Because the 3{endash}29 phase has eleven distinctively different Fe sites of varying local coordination and nearest-neighbor distances, it is an ideal case to study the distribution and correlation of the Fe moments in relation to their local environments. We find the Ti moment to be oppositely polarized to the Fe moment, and its substitution of Fe in the pure 3{endash}29 phase actually increases the moment per Fe site from 1.72 {mu}{sub B} to 1.78 {mu}{sub B}. In both cases, the Fe moments have a wide range of distribution. For Nd{sub 3}Fe{sub 28}Ti, the largest Fe moment of 2.77 {mu}{sub B} is found at the Fe{sub 6} (4i) site and the smallest Fe moment of 1.40 {mu}{sub B} is at the Fe{sub 2} (4e) site. Our results are in reasonable agreement with neutron diffraction data. {copyright} {ital 1997 American Institute of Physics.}
- Research Organization:
- University of Missouri
- DOE Contract Number:
- FG02-84ER45170
- OSTI ID:
- 582040
- 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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