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Lattice Dynamics of Chalcopyrite Type Compounds. Part II. Calculations in a Short Range Force Field Model
Author(s) -
Ohrendorf F. W.,
Haeuseler H.
Publication year - 1999
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/(sici)1521-4079(199903)34:3<351::aid-crat351>3.0.co;2-1
Subject(s) - chalcopyrite , force constant , force field (fiction) , maxima and minima , lattice constant , chemistry , lattice energy , constant (computer programming) , range (aeronautics) , lattice (music) , potential energy , thermodynamics , computational chemistry , mathematical analysis , mathematics , materials science , physics , crystallography , crystal structure , classical mechanics , molecule , quantum mechanics , copper , computer science , organic chemistry , diffraction , acoustics , programming language , composite material
The lattice dynamics of 12 chalcopyrite type compounds CuAlS 2 , CuGaS 2 ,CuInS 2 , AgGaS 2 , AgGaSe 2 , AgInSe 2 , ZnSiP 2 , ZnGeP 2 , CdSiP 2 , CdGeP 2 , CdSnP 2 , and CdGeAs 2 have been investigated based on 4 different short range force constant models. In all models a set of different solutions can be obtained which can be distinguished by their force constant patterns. For a comparison of the calculated force constants it is therefore necessary to use the data of the comparable minima. From the set of solutions one is selected by physical reasoning and complete results for a model with 8 force constants are given for this minimum for all 12 compounds. The calculated force constants, normal co‐ordinates and potential energy distributions are compiled and discussed.