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Application of density functional theory to calculation of in-crystal anionic polarizability

Abstract:

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 compressed in the crystal. Near equilibrium, polarizability is overestimated by 10-20%: it grows uncontrollably with lattice expansion. Overlap compression of the in-crystal anion renders it insensitive ...

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Publication status:
Published

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Journal:
CHEMICAL PHYSICS LETTERS More from this journal
Volume:
299
Issue:
1
Pages:
51-56
Publication date:
1999-01-01
DOI:
ISSN:
0009-2614
Language:
English
Pubs id:
pubs:118311
UUID:
uuid:28ca5014-ca29-4abc-aee7-9e5c49411ad0
Local pid:
pubs:118311
Source identifiers:
118311
Deposit date:
2012-12-19

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