Correlation effects in MgO and CaO: Cohesive energies and lattice constants

Journal Article · Fri Nov 01 00:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.13529· OSTI ID:402315

Doll, K; Dolg, M ^[1]; Stoll, H ^[2]

---

1. Max-Planck-Institut fuer Physik Komplexer Systeme, D-01187 Dresden (Germany)
2. Institut fuer Theoretische Chemie, Universitaet Stuttgart, D-70550 Stuttgart (Germany)

A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using {ital ab} {ital initio} quantum-chemical methods for evaluating individual increments, we obtain {approximately}80{percent} of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1{percent} from experimental values, in the case of MgO and CaO. {copyright} {ital 1996 The American Physical Society.}

• Research Organization: Univ. of Missouri, Columbia, MO (United States)
• DOE Contract Number: FG02-84ER45170
• OSTI ID: 402315
• Journal Information: Physical Review, B: Condensed Matter, Vol. 54, Issue 19; Other Information: PBD: Nov 1996
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
POLYMERS
OPTICAL PROPERTIES
MAGNESIUM OXIDES
CALCIUM OXIDES
LATTICE PARAMETERS
ELECTRON CORRELATION
HARTREE-FOCK METHOD
CRYSTALS
CRYSTAL STRUCTURE
X-RAY SPECTRA
ELECTRONIC STRUCTURE
QUANTUM CHEMISTRY
COHESIVE ENERGY
AB INITIO CALCULATIONS