Theoretical prediction of the structure and properties of Sn<subscript>3</subscript>N<subscript>4</subscript>.
In: Journal of Applied Physics, Jg. 96 (2004-10-01), Heft 7, S. 4015-4017
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Zugriff:
First-principles calculations based on plane-wave pseudopotential and local-density approximation (LDA) were carried out to study the structure and properties of Sn 3 N 4 . In agreement with experimentally determined crystal structure, γ-Sn 3 N 3 , which has a high density, was found to be most energetically favored among the structures considered. We also searched for other possible polymorphs of Sn 3 N 4 , which may be stable at higher pressure, by studying the properties of six additional high-pressure structures. Phase transition from the spinel structure to the CaFe 3 O 4 and CaTi 3 O 4 -type structures can be expected at pressures of 60 GPa and 40 GPa, respectively. Sn 3 N 4 is predicted to be a semiconductor with a band gap of 1.15 eV within the LDA. [ABSTRACT FROM AUTHOR]
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Titel: |
Theoretical prediction of the structure and properties of Sn<subscript>3</subscript>N<subscript>4</subscript>.
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Autor/in / Beteiligte Person: | Huang, M. ; Feng, Y. P. |
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Zeitschrift: | Journal of Applied Physics, Jg. 96 (2004-10-01), Heft 7, S. 4015-4017 |
Veröffentlichung: | 2004 |
Medientyp: | academicJournal |
ISSN: | 0021-8979 (print) |
DOI: | 10.1063/1.1788836 |
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