Kotakoski, J. ; Albe, K. (2008)
First-principles calculations on solid nitrogen: A comparative study of high-pressure phases.
In: Phys. Rev. B, 77 (14)
doi: 10.1103/PhysRevB.77.144109
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
There is experimental evidence that nitrogen forms a polymeric solid under pressure. In this study, we compare various solid nitrogen phases by means of ab initio calculations based on density-functional theory to describe solid nitrogen at different pressures. We show that two phases with covalent bonds in all three dimensions are energetically the most favored at pressures of 50-200 GPa and that the layered black phosphorus phase becomes lower in enthalpy at pressures exceeding 200 GPa, at least at low temperatures. However, according to our results, black phosphorus is unstable at pressures close to 200 GPa. We further present band structure and density of states calculations for the relevant known phases at several pressures and show that black phosphorus is metallic when metastable, whereas the lower-pressure phases remain dielectric with pressure-dependent band gaps. Also the questionable experimental relevance of several of the previously proposed structures is addressed.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2008 |
| Autor(en): | Kotakoski, J. ; Albe, K. |
| Art des Eintrags: | Bibliographie |
| Titel: | First-principles calculations on solid nitrogen: A comparative study of high-pressure phases |
| Sprache: | Englisch |
| Publikationsjahr: | 10 April 2008 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Phys. Rev. B |
| Jahrgang/Volume einer Zeitschrift: | 77 |
| (Heft-)Nummer: | 14 |
| DOI: | 10.1103/PhysRevB.77.144109 |
| URL / URN: | http://prb.aps.org/abstract/PRB/v77/i14/e144109 |
| Kurzbeschreibung (Abstract): | There is experimental evidence that nitrogen forms a polymeric solid under pressure. In this study, we compare various solid nitrogen phases by means of ab initio calculations based on density-functional theory to describe solid nitrogen at different pressures. We show that two phases with covalent bonds in all three dimensions are energetically the most favored at pressures of 50-200 GPa and that the layered black phosphorus phase becomes lower in enthalpy at pressures exceeding 200 GPa, at least at low temperatures. However, according to our results, black phosphorus is unstable at pressures close to 200 GPa. We further present band structure and density of states calculations for the relevant known phases at several pressures and show that black phosphorus is metallic when metastable, whereas the lower-pressure phases remain dielectric with pressure-dependent band gaps. Also the questionable experimental relevance of several of the previously proposed structures is addressed. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 28 Feb 2012 14:46 |
| Letzte Änderung: | 26 Jul 2016 14:39 |
| PPN: | |
| Sponsoren: | This work has been supported by Deutsche Forschungsgemeinschaft through Project No. AL 578/3-1., We also acknowledge financial support through a program funded by the German foreign exchange server �DAAD� and the Academy of Finland |
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