ELECTRONIC-STRUCTURE AND MAGNETISM OF YCO4B AND YCO3B2

Citation
H. Yamada et al., ELECTRONIC-STRUCTURE AND MAGNETISM OF YCO4B AND YCO3B2, Journal of magnetism and magnetic materials, 183(1-2), 1998, pp. 94-100
Citations number
13
Categorie Soggetti
Material Science","Physics, Condensed Matter
ISSN journal
03048853
Volume
183
Issue
1-2
Year of publication
1998
Pages
94 - 100
Database
ISI
SICI code
0304-8853(1998)183:1-2<94:EAMOYA>2.0.ZU;2-1
Abstract
Electronic structures of YCo4B and YCo3B2 are calculated in a self-con sistent linear muffin-tin orbital method and the atomic sphere approxi mation. The effects of B atom in these compounds are discussed, by com paring the calculated local density-of-states curves with those of YCo 5 obtained previously. A good agreement between the calculated and obs erved values of the low-temperature specific heat coefficient for YCo3 B2 is obtained. Spin-polarized band calculations are also carried out and the local spin and orbital magnetic moments are evaluated at each Co atom site in YCo4B. It is found that the Co moment on 6i site is sm all, while the Co moment on 2c site is large. On the other hand, YCo3B 2 is found to be non-magnetic. These results are consistent with the o bserved ones and can be explained by the mixing model between 3d-state s of Co and 2p-states of B. (C) 1998 Elsevier Science B.V. All rights reserved.