Anab InitioHartree–Fock Study of the Ene
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Markus Königstein; Furio Corà; C.Richard A. Catlow
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Article
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1998
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Elsevier Science
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English
⚖ 440 KB
We have calculated the energies of mixing of the rock salt structure solid solutions MnO-NiO, MgO-MnO, and CaO-MnO using periodic ab initio Hartree-Fock Hamiltonians; a posteriori corrections for electron correlation derived from density-functional theory have also been evaluated. The agreement of t