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Ab initio calculation of the linewidth of various phonon modes in germanium and silicon
Deinzer, Gernot
, Birner, Gerd und Strauch, Dieter
(2003)
Ab initio calculation of the linewidth of various phonon modes in germanium and silicon.
Physical Review B 67 (14), S. 144304.
Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:35
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.1969
Zusammenfassung
The 2n+1 theorem and the density-functional perturbation theory have been used to calculate anharmonic force constants completely ab initio. Explicit expressions for the anharmonic coupling constants are presented, i.e., for the third-order derivatives of the total energy with respect to atomic displacements. Using the harmonic as well as the anharmonic results the phonon linewidth of Ge and Si ...
The 2n+1 theorem and the density-functional perturbation theory have been used to calculate anharmonic force constants completely ab initio. Explicit expressions for the anharmonic coupling constants are presented, i.e., for the third-order derivatives of the total energy with respect to atomic displacements. Using the harmonic as well as the anharmonic results the phonon linewidth of Ge and Si as a function of temperature has been calculated for various branches and various (in particular, for nonvanishing) wave vectors completely ab initio.
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Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B | ||||
| Verlag: | AMERICAN PHYSICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | COLLEGE PK | ||||
| Band: | 67 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 14 | ||||
| Seitenbereich: | S. 144304 | ||||
| Datum | April 2003 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch | ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | FUNCTIONAL PERTURBATION-THEORY; MOLECULAR-DYNAMICS; DENSITY; SEMICONDUCTORS; SUSCEPTIBILITY; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-19697 | ||||
| Dokumenten-ID | 1969 |
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