Anharmonicity and finite-temperature effects on the structure, stability, and vibrational spectrum of phase III of solid molecular hydrogen

Singh R, Azadi S, Kühne TD (2014)

Publication Type: Journal article

Publication year: 2014

Journal

Physical Review B - Condensed Matter and Materials Physics American Physical Society (APS)

Book Volume: 90

Article Number: 014110

Journal Issue: 1

DOI: 10.1103/PhysRevB.90.014110

Abstract

We present theoretical calculations of the Raman and IR spectra, as well as electronic properties at zero and finite temperature to elucidate the crystal structure of phase III of solid molecular hydrogen. We find that anharmonic finite temperature are particularly important and qualitatively influences the main conclusions. While P63/m is the most likely candidate for phase III at the nuclear ground state, at finite temperature the C2/c structure appears to be more suitable. © 2014 American Physical Society.

Involved external institutions

Johannes Gutenberg-Universität Mainz (JGU)

Germany (DE) Imperial College London / The Imperial College of Science, Technology and Medicine

United Kingdom (GB)

How to cite

APA:

Singh, R., Azadi, S., & Kühne, T.D. (2014). Anharmonicity and finite-temperature effects on the structure, stability, and vibrational spectrum of phase III of solid molecular hydrogen. Physical Review B - Condensed Matter and Materials Physics, 90(1). https://dx.doi.org/10.1103/PhysRevB.90.014110

MLA:

Singh, Ranber, Sam Azadi, and Thomas D. Kühne. "Anharmonicity and finite-temperature effects on the structure, stability, and vibrational spectrum of phase III of solid molecular hydrogen." Physical Review B - Condensed Matter and Materials Physics 90.1 (2014).

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