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Transition pressures and enthalpy barriers for the cubic diamond-->beta-tin transition in Si and Ge under nonhydrostatic conditions
Gaál-Nagy, Katalin und Strauch, Dieter (2006) Transition pressures and enthalpy barriers for the cubic diamond-->beta-tin transition in Si and Ge under nonhydrostatic conditions. Physical Review B 73, S. 134101.Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:33
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.1822
Zusammenfassung
We present an ab initio study of the phase transition cubic diamond ->beta-tin in Si and Ge under hydrostatic and nonhydrostatic pressure. For this purpose we have developed a method to calculate the influence of nonhydrostatic pressure components not only on the transition pressure but also on the enthalpy barriers between the phases. The calculations were performed using the plane-wave ...
We present an ab initio study of the phase transition cubic diamond ->beta-tin in Si and Ge under hydrostatic and nonhydrostatic pressure. For this purpose we have developed a method to calculate the influence of nonhydrostatic pressure components not only on the transition pressure but also on the enthalpy barriers between the phases. The calculations were performed using the plane-wave pseudopotential approach to the density-functional theory within the local-density and the generalized-gradient approximation implemented in VASP. We find good agreement with available experimental and other theoretical data.
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| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B | ||||||
| Verlag: | AMER PHYSICAL SOC | ||||||
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| Ort der Veröffentlichung: | COLLEGE PK | ||||||
| Band: | 73 | ||||||
| Seitenbereich: | S. 134101 | ||||||
| Datum | April 2006 | ||||||
| Institutionen | Physik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch | ||||||
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| Stichwörter / Keywords | GENERALIZED-GRADIENT APPROXIMATIONS; TOTAL-ENERGY CALCULATIONS; DIAMOND-ANVIL CELL; BETA-TIN STRUCTURE; X-RAY-DIFFRACTION; WAVE BASIS-SET; AB-INITIO; PHASE-TRANSITION; STRUCTURAL-PROPERTIES; ELECTRONIC-PROPERTIES; | ||||||
| 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 | 1822 |
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