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Raman tensor calculated from the 2n+1 theorem in density-functional theory
Deinzer, Gernot
und Strauch, Dieter
(2002)
Raman tensor calculated from the 2n+1 theorem in density-functional theory.
Physical Review B 66 (10), S. 100301.
Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:26
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.1223
Zusammenfassung
In this work we present a method to determine the Raman coefficients of tetrahedrally bonded semiconductors directly in density-functional theory. For this purpose we apply the 2n+1 theorem to derive an analytical expression for the Raman tensor. To the best of our knowledge, this is the first ab initio application of the 2n+1 theorem involving mixed third-order derivatives of the total energy in ...
In this work we present a method to determine the Raman coefficients of tetrahedrally bonded semiconductors directly in density-functional theory. For this purpose we apply the 2n+1 theorem to derive an analytical expression for the Raman tensor. To the best of our knowledge, this is the first ab initio application of the 2n+1 theorem involving mixed third-order derivatives of the total energy in terms of phonon displacements and electric fields. Numerical results are given for Si, Ge, and various III-V compounds. Furthermore we compare our results with those obtained by frozen-phonon-like calculations and experimental data where available. Our approach can be easily extended to the calculation of Raman tensors for larger systems with other symmetries.
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| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B | ||||||
| Verlag: | AMERICAN PHYSICAL SOC | ||||||
|---|---|---|---|---|---|---|---|
| Ort der Veröffentlichung: | COLLEGE PK | ||||||
| Band: | 66 | ||||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 10 | ||||||
| Seitenbereich: | S. 100301 | ||||||
| Datum | 6 September 2002 | ||||||
| Institutionen | Physik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch | ||||||
| Identifikationsnummer |
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| Klassifikation |
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| Stichwörter / Keywords | PERTURBATION-THEORY; SUSCEPTIBILITY; SEMICONDUCTORS; POLARIZATION; PHONONS; WANNIER; SOLIDS; | ||||||
| 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-12234 | ||||||
| Dokumenten-ID | 1223 |
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