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• W2079893313 abstract "The development of a near MSXα description of transition metal impurities in polar solids is described. Non-muffin-tin corrected MTXα calculations are performed for clusters comprising the impurity together with one or two shells of adjacent lattice ions stabilized by potentials calculated from lattice models of increasing sophistication. The method is illustrated by its application to Cr3+:MgO and Cu+:NaX (X=Cl,F). The calculations are much faster than Hartree–Fock (+configuration interaction) techniques and the method offers an attractive route for computing the potential surfaces and wave functions which determine the impurity related properties of the doped host. The representation of the confining lattice potential is shown to be of paramount importance. Clusters comprising the impurity plus the two nearest shells of lattice ions embedded in a lattice of adjacent Hartree–Fock–Slater ions and remote point charges are shown to give good quality potential surfaces, but only when lattice–cluster exchange effects are included." @default.
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• W2079893313 date "1991-12-15" @default.
• W2079893313 modified "2023-10-02" @default.
• W2079893313 title "Lattice models for the MSXα description of transition metal impurities in ionic crystals" @default.
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• W2079893313 doi "https://doi.org/10.1063/1.461811" @default.
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