Phonon thermodynamics and elastic behavior of GaN at high temperatures and pressures

Herriman, Jane E.; Hellman, Olle; Fultz, Brent

doi:10.1103/physrevb.98.214105

Phonon thermodynamics and elastic behavior of GaN at high temperatures and pressures

Journal Article · Thu Dec 06 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.98.214105· OSTI ID:1544151

Herriman, Jane E. ^[1]; Hellman, Olle ^[2]; Fultz, Brent ^[1]

California Institute of Technology (CalTech), Pasadena, CA (United States)
California Institute of Technology (CalTech), Pasadena, CA (United States); Linköping University (Sweden)

The effects of temperature and pressure on the phonons of GaN were calculated for both the wurtzite and zinc-blende structures. In this work, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; AC05-06OR23100

OSTI ID:: 1544151

Alternate ID(s):: OSTI ID: 1484829

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 21 Vol. 98; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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