Abstract
The thermal conductivity, bulk modulus, thermal expansion and heat capacity for bulk β-Ga2O3 are calculated from lattice dynamics using both a quasi-harmonic approximation and an anharmonic force-constant approach involving a solution of the linearized Boltzmann transport equation. The role of anharmonicity in β-Ga2O3 is determined to be small, which leads to the weak volume dependence of the calculated thermal conductivity. The negligible anharmonic contribution to the overall thermal conductivity is consistent with both thermal expansion measurements and also with comparisons between the quasi-harmonic and anharmonic methods. Phonon-mode-dependent Grüneisen parameters are found to be weakly dependent on temperature. Negative values of the mode Grüneisen parameters are found for certain low energy optical modes, but their net effect on the overall thermal expansion is insignificant. Bulk modulus as well as heat capacity are also given and found to be in agreement with experimental results.
Similar content being viewed by others
References
He, H., Orlando, R., Blanco, M. A., Pandey, R., Amzallag, E., Baraille, I., & Rérat, M. Physical Review B, 74(19), 195123 (2006)
Ward, A., Broido, D. A., Stewart, D. A., & Deinzer, G. Physical Review B, 80(12), 125203 (2009)
Lindsay, L., Broido, D. A., & Reinecke, T. L. Physical review letters, 109(9), 095901 (2012)
Esfarjani, K., & Stokes, H. T. Physical Review B, 77(14), 144112 (2008)
Giannozzi, Paolo, et al. Journal of Physics: Condensed Matter 21(39), 395502 (2009)
Togo, A., & Tanaka, I. Scripta Materialia, 108, 1–5 (2015)
Li, W., Lindsay, L., Broido, D. A., Stewart, D. A., & Mingo, N Physical Review B, 86(17), 174307 (2012)
Li, W., Carrete, J., Katcho, N. A., & Mingo, N., Physical Review B 185(6), 1747–1758 (2014)
M. Santia, N. Tandon and J.D. Albrecht, Applied Physics Letters, 107, 041907 (2015)
F. Orlandi, F. Mezzadri, G. Calestani, F. Boschi and R. Fornari, Applied Physics Express 8(11), 111101 (2015)
K., Giri, A., Donovan, B. F., Constantin, C., & Hopkins, P. E. Journal of Applied Physics, 117(8), 084308 (2015)
Yoshioka, S., Hayashi, H., Kuwabara, A., Oba, F., Matsunaga, K., & Tanaka, I. Journal of Physics: Condensed Matter, 19(34), 346211 (2007)
Guo, Z., Verma, A., Wu, X., Sun, F., Hickman, A., Masui, T., Kuramata, A., Higashiwaki, M., Jena, D., & Luo, T. Applied Physics Letters, 106(11), 111909 (2015)
Srivastava, G. P., The physics of phonons. CRC Press (1990)
Barron, T. H. K., & White, G. K Heat capacity and thermal expansion at low temperatures. Springer Science & Business Media. (2012)
Ziman, J. M., Electrons and phonons: the theory of transport phenomena in solids. Oxford University Press (1960)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Santia, M.D., Tandon, N. & Albrecht, J.D. Thermal Properties of β-Ga2O3 from First Principles. MRS Advances 1, 109–114 (2016). https://doi.org/10.1557/adv.2015.53
Published:
Issue Date:
DOI: https://doi.org/10.1557/adv.2015.53