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Theoretical determination of the cohesive energy, the lattice parameter and the compressibility of LiF crystals

✍ Scribed by K. Mansikka; F. Bystrand

Publisher
Elsevier Science
Year
1966
Tongue
English
Weight
628 KB
Volume
27
Category
Article
ISSN
0022-3697

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The value of Becke's exact-exchange-mixing parameter is determined by Ε½ purely theoretical considerations by requiring that the ionization energy theorem yβ‘€ s m . I be satisfied as closely as possible. This method is applied to the case in which the density functional theory approximation to the exc