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Ab‐initio pseudopotential calculation of static and dynamic crystal properties of H.C.P. metals
Author(s) -
Hafner J.,
Eschrig H.
Publication year - 1975
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220720119
Subject(s) - pseudopotential , valence (chemistry) , ab initio , ab initio quantum chemistry methods , valence electron , phonon , atomic physics , chemistry , bulk modulus , materials science , molecular physics , condensed matter physics , electron , physics , quantum mechanics , molecule , organic chemistry
Abstract Harrison's ab‐initio pseudo‐potential scheme is applied to Be and Mg. The influence of the core–valence and the valence‐valence electron exchange and correlation on the atomic radius, the binding energy, the bulk modulus and its pressure derivative, the equation of state, and the phonon spectra is investigated. Satisfactory agreement with experiment is reached.