Cohesive properties of crystalline solids by the generalized gradient approximation

The cohesive properties of Al, C, and Si are calculated using the generalized gradient approximation (GGA) of Perdew and co-workers. Results of numerical tests of atomic total energies and ionization energies are also presented. Cohesive energies calculated with the GGA agree much better with experi...

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Veröffentlicht in:Physical review. B, Condensed matter Condensed matter, 1990-11, Vol.42 (15), p.9357-9364
Hauptverfasser: KONG, X. J, CHAN, C. T, HO, K. M, YE, Y. Y
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Sprache:eng
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