Influence of electron correlations on ground-state properties of III-V semiconductors
- 15 February 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 55 (7) , 4027-4030
- https://doi.org/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 that 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.Keywords
All Related Versions
This publication has 16 references indexed in Scilit:
- Cohesive energies of cubic III-V semiconductorsPhysical Review B, 1996
- On the importance of core polarization in heavy post-d elements: a pseudopotential calibration study for X2H6(X = Si, Ge, Sn, Pb)Molecular Physics, 1995
- Ab initio energy-adjusted pseudopotentials for elements of groups 13–17Molecular Physics, 1993
- Correlation energy of diamondPhysical Review B, 1992
- A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methodsChemical Physics Letters, 1992
- The density functional formalism, its applications and prospectsReviews of Modern Physics, 1989
- Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenThe Journal of Chemical Physics, 1989
- Pseudopotentials for main group elements (IIIa through VIIa)Molecular Physics, 1988
- Treatment of intershell correlation effects in a b i n i t i o calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atomsThe Journal of Chemical Physics, 1984
- A proper account of core-polarization with pseudopotentials: single valence-electron alkali compoundsChemical Physics Letters, 1982