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Mass Defects in Polyethylene and the Role of Mass Weighting in Phonon Green's Function Theory
Author(s) -
Hägele P. C.,
Wolf S.,
Schmid C.
Publication year - 1988
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.2221490213
Subject(s) - weighting , phonon , polyethylene , function (biology) , operator (biology) , matrix (chemical analysis) , density functional theory , physics , quantum mechanics , condensed matter physics , mathematics , materials science , statistical physics , theoretical physics , chemistry , composite material , acoustics , biochemistry , repressor , evolutionary biology , gene , transcription factor , biology
In phonon Green's function theory two representations of the defect matrix operator are used, a frequency‐dependent and a frequency‐independent. Care has to be taken when changing from one definition to the other: Not all results are independent of the definition chosen. Since such dependencies are not mentioned in the literature, one may be easily misled, e.g. in numerical calculations. Therefore a systematic comparison of the two representations is given. The theory is applied to the calculation of the defect density of states for mass defects in the polyethylene chain.