Application of density functional theory to calculation of in-crystal anionic polarizability
Density functional calculations of polarizability and its derivative with lattice parameter are reported for F- in LiF and O2- in MgO, using embedded cluster techniques. With typical functionals (LDA, BLYP, B3LYP) the polarizability is physically realistic only when the anion density is fully compre...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1999
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