Electron correlations for ground state properties of group IV semiconductors

Details Electron correlations for ground state properties of group IV semiconductors Electron correlations for ground state properties of group IV semiconductors

1995-02-02

arxiv.org/abs/cond-mat/9502006v1

Physics

Condensed Matter

22 pages, latex, 2 figures

Scientific paper

10.1103/PhysRevB.51.10572

Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the coupled electron pair approximation (CEPA), by means of increments obtained for localized bond orbitals and for pairs and triples of such bonds. Combining these results with corresponding Hartree-Fock (HF) data, we recover about 95 % of the experimental cohesive energies. Lattice constants are overestimated at the HF level by about 1.5 %; correlation effects reduce these deviations to values which are within the error bounds of this method. A similar behavior is found for the bulk modulus: the HF values which are significantly too high are reduced by correlation effects to about 97 % of the experimental values.

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