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Phonon thermodynamics and elastic behavior of GaN at high temperatures and pressures
CALTECH, CA 91125 USA.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. CALTECH, CA 91125 USA.
CALTECH, CA 91125 USA.
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 21, article id 214105Article in journal (Refereed) Published
Abstract [en]

The effects of temperature and pressure on the phonons of GaN were calculated for both the wurtzite and zinc-blende structures. The quasiharmonic approximation (QHA) gave reasonable results for the temperature dependence of the phonon DOS at zero pressure but unreliably predicted the combined effects of temperature and pressure. Pressure was found to change the explicit anharmonicity, altering the thermal shifts of phonons and more notably qualitatively changing the evolution of phonon lifetimes with increasing temperature. These effects were largest for the optical modes, and phonon frequencies below approximately 5 THz were adequately predicted with the QHA. The elastic anisotropies of GaN in both wurtzite and zinc-blende structures were calculated from the elastic constants as a function of pressure at 0 K. The elastic anisotropy increased with pressure until reaching elastic instabilities at 40 GPa (zinc blende) and 65 GPa (wurtzite). The calculated instabilities are consistent with proposed transformation pathways to rocksalt GaN and place upper bounds on the pressures at which wurtzite and zinc-blende GaN can be metastable.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 98, no 21, article id 214105
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-153500DOI: 10.1103/PhysRevB.98.214105ISI: 000452324400001OAI: oai:DiVA.org:liu-153500DiVA, id: diva2:1274648
Note

Funding Agencies|Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Department of Energy through the Carnegie-DOE Alliance Centers Stewardship Sciences Academic Alliance Program; Department of Energy through Office of Science Graduate Fellowship Program (DOE SCGF) [DE-AC05-06OR23100]

Available from: 2019-01-02 Created: 2019-01-02 Last updated: 2019-03-25

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