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- W1983678807 abstract "Starting from a picture of bonding dynamics of covalent crystals based on ab-initio density response calculations, a phenomenological model is constructed which more clearly shows the principles governing the microscopic density redistribution than does the usual bond charge model. A tetrahedral configuration is introduced of four bond charges rigidly attached to each ion, but free to rotate. The resulting system is treated by means of methods used in the lattice dynamics of molecular crystals. The accuracy of the phonon dispersion curves obtained is comparable to that of the best other models. The analogies are worked out to the microscopic partial density model and the importance of the “chains” in the crystal structure to the lattice dynamics of zinc-blende materials demonstrated by computing the effective force constants.Ausgehend von einem auf ab-initio-Dichteresponserechnungen basierenden Bild der Bindungs-dynamik in kovalent gebundenen Kristallen wird ein phanomenologisches Modell konstruiert, das die die mikroskopische Dichteumverteilung beherrschenden Prinzipien deutlicher wiedergibt als das ubliche Bondcharge-Modell. Hierzu wird eine in sich starre, aber drehbare tetraedrische Anordnung von vier Bondcharges um jedes Atom eingefuhrt. Das resultierende System wird mit den Methoden der Gitterdynamik von Molekulkristallen behandelt. Die Genauigkeit der erhaltenen Phonon-Dispersionskurven ist der anderer Modelle vergleichbar. Die Analogien zu dem mikroskopischen Partialdichte-Modell werden herausgearbeitet und die Bedeutung der „Ketten” fur die Gitterdynamik von Zinkblende-Kristallen wird demonstriert, indem die effektiven Kraftkon-stanten berechnet werden." @default.
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- W1983678807 date "1989-02-01" @default.
- W1983678807 modified "2023-09-24" @default.
- W1983678807 title "A Double Bond Charge Model for Si" @default.
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- W1983678807 doi "https://doi.org/10.1002/pssb.2221510210" @default.
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