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Calculation of the mixing energy of alloys by the method of a model electron-density functional. Ni-Al system

✍ Scribed by P. P. Kaminskii; V. M. Kuznetsov


Book ID
112428338
Publisher
Springer
Year
1986
Tongue
English
Weight
451 KB
Volume
29
Category
Article
ISSN
1573-9228

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Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation