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| Dokumentenart: | Artikel |
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| Titel eines Journals oder einer Zeitschrift: | Physical Review B |
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| Verlag: | AMER PHYSICAL SOC |
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| Ort der Veröffentlichung: | COLLEGE PK |
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| Band: | 77 |
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| Nummer des Zeitschriftenheftes oder des Kapitels: | 2 |
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| Datum: | 2008 |
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| Institutionen: | Physik > Institut für Theoretische Physik |
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| Identifikationsnummer: | | Wert | Typ |
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| 10.1103/PhysRevB.77.024309 | DOI |
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| Stichwörter / Keywords: | FUNCTIONAL PERTURBATION-THEORY; HIGH-PRESSURE; LATTICE-DYNAMICS; PHASE-TRANSITION; ELECTRON-GAS; SI; SEMICONDUCTORS; SOLIDS; METALS; |
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| Dewey-Dezimal-Klassifikation: | 500 Naturwissenschaften und Mathematik > 530 Physik |
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| Status: | Veröffentlicht |
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| Begutachtet: | Ja, diese Version wurde begutachtet |
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| An der Universität Regensburg entstanden: | Ja |
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| Dokumenten-ID: | 68600 |
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Zusammenfassung
I present a scheme for describing the long-range interatomic force constants, which is more accurate than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. The scheme is based on the inclusion of a q-point grid which is denser in a restricted region around the center of the Brillouin zone than in the remaining parts, although the ...
Zusammenfassung
I present a scheme for describing the long-range interatomic force constants, which is more accurate than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. The scheme is based on the inclusion of a q-point grid which is denser in a restricted region around the center of the Brillouin zone than in the remaining parts, although the scheme is applicable to other regions. I have tested the validity of the procedure in the case of high-pressure body-centered tetragonal and simple hexagonal phases of bulk silicon.
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