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- W2016586705 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." @default.
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- W2016586705 date "1997-03-01" @default.
- W2016586705 modified "2023-10-17" @default.
- W2016586705 title "Calculation of the hcp Ni75Mo25Metastable Crystalline Phase by Discrete Variational Xα Method" @default.
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- W2016586705 doi "https://doi.org/10.1143/jjap.36.1191" @default.
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