Influence of electron correlations on ground-state properties of III-V semiconductors
arXiv:cond-mat/9611029 · doi:10.1103/PhysRevB.55.4027
Abstract
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for pairs and triples of such bonds; individual increments, in turn, are evaluated using the coupled cluster approach with single and double excitations. Core-valence correlation is taken into account by means of a core polarization potential. Combining the results at the correlated level with corresponding Hartree-Fock data, we obtain lattice constants which agree with experiment within an average error of -0.2%; bulk moduli are accurate to +4%. We discuss in detail the influence of the various correlation contributions on lattice constants and bulk moduli.
4 pages, Latex, no figures, Phys. Rev. B, accepted
References in corpus (1)
Cited by in corpus (7)
- Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl
- Closed-shell interaction in silver and gold chlorides
- Ground-state properties of rutile: electron-correlation effects
- Assessment of a nonempirical semilocal density functional on solids and surfaces
- Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O
- A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
- Comparative study of semilocal density functionals on solids and surfaces