First-principles calculation of the electronic and magnetic properties of Nd{sub 2}Fe{sub 17{minus}{ital x}}M{sub {ital x}} (M=Si, Ga) solid solutions
- Department of Physics, University of Missouri--Kansas City, Kansas City, Missouri 64110 (United States)
We have studied the electronic and magnetic properties of the Si and Ga substituted Nd{sub 2}Fe{sub 17} compounds by means of first-principles calculations. The results show that for the Nd{sub 2}Fe{sub 17{minus}{ital x}}Si{sub {ital x}} ({ital x}=1,2,3, and 4) series, the total Fe moments per cell decrease as {ital x} increases but the average local Fe moments actually increase up to {ital x}=3, except for the 18{ital h} site which is the most preferable site for substitution. For Nd{sub 2}Fe{sub 15}Ga{sub 2}, the moments on every Fe site increase. These results are also compared with the earlier calculation on Nd{sub 2}Fe{sub 17{minus}{ital x}}Al{sub {ital x}} ({ital x}=1,2, and 4). From the spin-polarized density of states (DOS) and local DOS for Si, Al, and Ga, it is shown that different substituting elements can change the electronic structure of Nd{sub 2}Fe{sub 17} crystal substantially because of the slightly different interactions with the Fe atoms, and the change in the lattice constants. Estimation of Curie temperatures based on the spin-fluctuation model shows qualitative agreement with experiments. {copyright} {ital 1996 American Institute of Physics.}
- OSTI ID:
- 280064
- Report Number(s):
- CONF-951101-; ISSN 0021-8979; TRN: 96:018962
- Journal Information:
- Journal of Applied Physics, Vol. 79, Issue 8; Conference: 40. conference on magnetism and magnetic materials, Philadelphia, PA (United States), 6-9 Nov 1995; Other Information: PBD: Apr 1996
- Country of Publication:
- United States
- Language:
- English
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