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

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

1996-09-02

arxiv.org/abs/mtrl-th/9609001v1

Physics

Condensed Matter

Materials Science

LaTeX, 4 figures

Scientific paper

10.1103/PhysRevB.54.13529

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 ab-initio quantum chemical methods for evaluating individual increments, we obtain 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO.

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