| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.75.140101 |
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| Author | Search for: Zahariev, F.; Search for: Hooper, J.; Search for: Alavi, Saman1; Search for: Zhang, F.; Search for: Woo, T. |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | ab initio calculations; crystal structure; density functional theory; metastable states; molecular dynamics method; phonon dispersion relations; polymer structure |
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| Abstract | Recognition of helical structural motifs in the experimentally observed cubic gauche (CG) crystal lattice has led to the discovery of a single-bonded nonlayered nitrogen structure that we have named chaired web (CW). First-principles density functional theory calculations reveal that CW, which was originally identified at high pressures, possesses metastability at ambient conditions as well. The metastability is demonstrated by both high-quality phonon dispersion calculations and finite-temperature first-principles molecular dynamics simulations. In addition, the CW phase is thermodynamically more stable than the CG phase in the ambient pressure regime. |
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| Publication date | 2007-04-01 |
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| Publisher | American Physical Society |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12327639 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 40bd297f-aaec-4d87-8a80-e9bc92573351 |
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| Record created | 2009-09-10 |
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| Record modified | 2023-06-23 |
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