Abstract
Structural, phonon and thermal properties of \(\hbox {Al}_x \hbox {Ga}_{1-x} \hbox {As}\) alloy for different values of x (x \(=\) 0.0, 0.25, 0.5, 0.75 and 1.0) have been investigated by quasiharmonic Debye–Einstein model and Quantum Espresso package. The correction of Vegard’s law for lattice constant has been examined and has a good agreement with other experimental and theoretical works. TO–LO splitting at gamma point, which is related to breaking of cubic symmetry, has been calculated by optical phonon mode calculation. It is found that by increasing the amount of Al in \(\hbox {Al}_x \hbox {Ga}_{1-x} \hbox {As}\) alloy, specific heat at constant pressure and Debye temperature will be increased.
Similar content being viewed by others
References
Y Mao, X X Liang, G J Zhao and T L Song, 2nd Int. Conf. Math. Model. Phys. Sci. 490, 12172 (2014)
F El Haj Hassan, A Breidi, S Ghemid, B Amrani, H Meradji and O Pagès, J. Alloys Compd. 499, 80 (2010)
F K Boz, B Nisanci, S Aktas and S Erol Okan, Appl. Surf. Sci. 387, 76 (2016)
R K Nayak, S Das, A K Panda and T Sahu, Superlatt. Microstruct. 38, 75 (2015)
P V Seredin, A S Lenshin, I N Arsentiev and I S Tarasov, Mater. Sci. Semicond. Process. 38, 107 (2015)
S Adachi, GaAs and related materials (World Scientific Publishing Co. Pvt. Ltd, 1999)
S T Murphy, A Chroneos, C Jiang, U Schwingenschlög and R W Grimes, Phys. Rev. B 82, 073201 (2015)
M A Blanco, E Francisco and V Luaña, Comput. Phys. Commun. 158, 57 (2004)
A Otero-de-la-Roza and V Luaña, Comput. Phys. Commun. 182, 1708 (2011)
A Otero-de-la-Roza, D Abbasi-Pérez and V Luaña, Comput. Phys. Commun. 182, 2232 (2011)
P Giannozzi et al, Condens. Matter 21, 395502 (2009)
R G Greene, H Luo, T Li and A L Ruoff, Phys. Rev. Lett. 72, 2045 (1994)
J S Blakemore, J. Appl. Phys. 53(10), R123 (1982)
C Toher, J J Plata, O Levy, M de Jong, M Asta, M B Nardelli and S Curtarolo, Phys. Rev. B 90, 174107 (2014)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Kisomi, A.F., Mousavi, S.J. Ab-initio calculations of structural, phonon and thermal properties of \(\hbox {Al}_x \hbox {Ga}_{1-x} \hbox {As}\) alloy. Pramana - J Phys 91, 18 (2018). https://doi.org/10.1007/s12043-018-1589-y
Received:
Revised:
Accepted:
Published:
DOI: https://doi.org/10.1007/s12043-018-1589-y
Keywords
- Ab-initio calculations
- \(\hbox {Al}_x \hbox {Ga}_{1-x}\hbox {As}\)
- thermal properties and quasiharmonic Debye–Einstein model