Open AccessAB INITIO FORCE CONSTANTS OF GERMANIUM
Author(s) -
K. Kunc,
Richard M. Martin
Publication year - 1981
Publication title -
le journal de physique colloques
Language(s) - English
Resource type - Journals
eISSN - 2777-3418
pISSN - 0449-1947
DOI - 10.1051/jphyscol:19816189
Subject(s) - phonon , ab initio , formalism (music) , force constant , ab initio quantum chemistry methods , displacement (psychology) , spectral line , germanium , condensed matter physics , atomic physics , physics , molecular physics , chemistry , quantum mechanics , molecule , silicon , optoelectronics , art , musical , psychology , visual arts , psychotherapist
Using the local density-functional formalism, phonon frequencies can be predicted ab initio by comparing the energy of the equilibrium configuration with the one having the atoms displaced in a pattern corresponding to a "frozen" phonon. Here we show that by using less symmetric displacement patterns and by applying the Hellman-Feynman theorem to the self-consistent electronic charge densities, one can obtain al1 force constants determining the entire branches of phonon spectra corresponding to a selected direction of propagation. Our method is illustrated on the example of r-x branches of phonon spectra in Ge
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