Correlation effects in MgO and CaO: Cohesive energies and lattice constants.
نویسندگان
چکیده
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. accepted by Phys. Rev. B
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عنوان ژورنال:
- Physical review. B, Condensed matter
دوره 54 19 شماره
صفحات -
تاریخ انتشار 1996