EFFECT OF PARTIAL SITE OCCUPATION ON THE MAGNETIC-PROPERTIES OF ND2FE17-XSIX BY SUPERCELL CALCULATION

Authors
HUANG MZ CHING WY GU ZQ
Citation
Mz. Huang et al., EFFECT OF PARTIAL SITE OCCUPATION ON THE MAGNETIC-PROPERTIES OF ND2FE17-XSIX BY SUPERCELL CALCULATION, Journal of applied physics, 81(8), 1997, pp. 5112-5114
Citations number
18
Categorie Soggetti
Physics, Applied
Journal title
Journal of applied physics → ACNP
ISSN journal
00218979
Volume
81
Issue
8
Year of publication
1997
Part
2B
Pages
5112 - 5114
Database
ISI
SICI code
0021-8979(1997)81:8<5112:EOPSOO>2.0.ZU;2-1
Abstract
The magnetic properties of the Nd2Fe17-xSix intermetallic compounds ar e studied by means of spin-polarized supercell calculations in which t he selected sites of substitution are close to the situations in real samples. It is shown that the average Fe moment increases with x and s aturates near x = 3. This correlates quite well with the experimental dependence of Te on x. The difference between supercell and unit cell calculations are pointed out and the influence of Si atoms on the dens ity of states of the nearby Fe atoms is emphasized. (C) 1997 American Institute of Physics.