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...

Täydet tiedot

Bibliografiset tiedot
Päätekijät: Domene, C, Fowler, P, Jemmer, P, Madden, P
Aineistotyyppi: Journal article
Kieli:English
Julkaistu: 1999