I Kitagawa et al 1997 J. Phys.: Condens. Matter 9 231 doi:10.1088/0953-8984/9/1/024
Electronic structure and magnetism of 
, 
and 
I Kitagawa
, K Terao
, M Aoki§ and H Yamada
Dependences of the magnetic moment on the lattice constant for binary and pseudo-binary compounds 
, 
and 
with a hexagonal 
-type structure are studied by an ab initio calculation on a self-consistent linear muffin-tin orbital method within the atomic sphere approximation. It is found that Co moments in decrease abruptly at a critical lattice constant smaller than the observed one. On the other hand, Ni moments in are shown to appear at a lattice constant a little larger than the observed one. Similar calculations are carried out for the ordered compound 
, where Co and Ni atoms occupy the 3g and 2c sites, respectively. It is shown that Co and Ni atoms in this compound lose their moments at a lattice constant slightly smaller than the observed one. It is also found that the Co atom on the 3g site in and has two magnetic states, a high-moment state and a low-moment or non-magnetic state, depending on the lattice constant. The present results explain the concentration dependence of the the bulk moment observed for 
and 
.
- PACS
- Subjects
- Dates
-
Issue 1 (6 January 1997)
Received 31 May 1996, in final form 23 August 1996
-
Electronic structure and magnetism of , and
I Kitagawa et al 1997 J. Phys.: Condens. Matter 9 231
-
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