FIRST-PRINCIPLES CALCULATIONS OF MOSSBAUER HYPERFINE PARAMETERS FOR SOLIDS AND LARGE MOLECULES

Authors
GUENZBURGER D ELLIS DE ZENG Z
Citation
D. Guenzburger et al., FIRST-PRINCIPLES CALCULATIONS OF MOSSBAUER HYPERFINE PARAMETERS FOR SOLIDS AND LARGE MOLECULES, Hyperfine interactions, 113(1-4), 1998, pp. 25-36
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical","Physics, Nuclear","Physics, Condensed Matter
Journal title
Hyperfine interactions → ACNP
ISSN journal
03043843
Volume
113
Issue
1-4
Year of publication
1998
Pages
25 - 36
Database
ISI
SICI code
0304-3843(1998)113:1-4<25:FCOMHP>2.0.ZU;2-9
Abstract
Electronic structure calculations based on density functional theory w ere performed for solids and large molecules. The solids were represen ted by clusters of 60-100 atoms embedded in the potential of the exter nal crystal. Magnetic moments and Mossbauer hyperfine parameters were derived.