In:
Japanese Journal of Applied Physics, IOP Publishing, Vol. 36, No. 3R ( 1997-03-01), p. 1191-
Abstract:
The self-consistent discrete variational method with the local Xα exchange approximation has been used to obtain the electronic structure of 19-atom cluster which represents the hcp Ni 75 Mo 25 metastable phase induced by ion mixing in Ni-Mo multilayers. The total energy of this phase is calculated as a function of lattice constant with a fixed c / a =1.62 which is obtained experimentally. The predicted lattice constants, i.e., a =4.93 a.u. and c =7.99 a.u., are in good agreement with the experimental results, i.e., a =4.99 a.u. and c =8.08 a.u. Besides, the bonding charge density and the density of states (DOS) are used to clarify the characteristics of the bonding of this metastable crystalline phase.
Type of Medium:
Online Resource
ISSN:
0021-4922
,
1347-4065
DOI:
10.1143/JJAP.36.1191
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
1997
detail.hit.zdb_id:
218223-3
detail.hit.zdb_id:
797294-5
detail.hit.zdb_id:
2006801-3
detail.hit.zdb_id:
797295-7
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