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Pressure dependence of static and dynamic ionicity of SiC polytypes
Wellenhofer, G., Karch, K., Pavone, Pasquale, Rössler, Ulrich und Strauch, Dieter (1996) Pressure dependence of static and dynamic ionicity of SiC polytypes. Physical Review B 53 (10), S. 6071-6075.Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:28
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.1404
Zusammenfassung
The ionicity of SiC polytypes and its pressure dependence is investigated by employing ab initio calculations using density-functional theory within the local-density approximation. Two approaches are used to quantify ionicity: a static one introduced by Garcia and Cohen involving a decomposition of the valence-charge density into symmetric and antisymmetric contributions with respect to the bond ...
The ionicity of SiC polytypes and its pressure dependence is investigated by employing ab initio calculations using density-functional theory within the local-density approximation. Two approaches are used to quantify ionicity: a static one introduced by Garcia and Cohen involving a decomposition of the valence-charge density into symmetric and antisymmetric contributions with respect to the bond center and a dynamic one connected with Born effective charges. Both approaches yield increasing values of the ionicity which is in accordance with existing experimental data for 3C and 6H SiC for low hydrostatic pressure ( = 0.2 Mbar). A decrease of ionicity at ultrahigh pressures (up to 1.2 Mbar) as quoted for 6H SiC cannot be confirmed by our calculations. We discuss possible explanations of such a discrepancy.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B | ||||
| Band: | 53 | ||||
|---|---|---|---|---|---|
| Nummer des Zeitschriftenheftes oder des Kapitels: | 10 | ||||
| Seitenbereich: | S. 6071-6075 | ||||
| Datum | März 1996 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch Physik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Ulrich Rössler | ||||
| Identifikationsnummer |
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| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| Dokumenten-ID | 1404 |
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