Abstract
Using a toolkit of theoretical techniques comprising ab initio density functional theory calculations and quasiharmonic approximation, we investigate temperature dependence of dynamical properties of \(\mathrm{BaVO}_3\) perovskite. This interest is triggered by the fact that, recently, it was possible to synthesize a \(\mathrm{BaVO}_3\) perovskite, in a cubic phase, at high pressure and temperature. First-principle calculations are achieved thanks to recent development in numerical facilities, especially phonon dispersion curves which are then fully obtained. Elastic constants of the compound are dependent on temperature due to the inevitable anharmonic effects in solids. We show that at low temperature, the full account of the thermal effects incorporating the phonon densities and Sommerfeld model is more appropriate to calculate the thermal properties of a metal.
Similar content being viewed by others
References
M.E. Lines, A.M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon, Oxford, 1977)
R.V. Shpanchenko et al., Chem. Mater. 16, 3267–3273 (2004)
K. Nishimura, I. Yamada, K. Oka, Y. Shimakawa, M. Azuma, J. Phys. Chem. Solids 75, 710–712 (2014)
G. Liu, J.E. Greedan, J. Solid State Chem. 110, 274–289 (1994)
M. Born, K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1956)
N.W. Ashcroft, N.D. Mermin, Solid State Physics (Harcourt Inc., Orlando, 1976)
C. Kittel, Introduction to Solid State Physics, 6th edn. (Wiley, New York, 1986)
F. Birch, Phys. Rev. 71, 809 (1947)
R.A. Cowley, J. Phys. 26, 659 (1965)
C. Domb, J.L. Lebowitz, Phase Transitions and Critical Phenomena, vol. 19 (Academic press, London, 2001)
J.P. Poirier, Introduction to the Physics of the Earth’s Interior (Cambridge Press, Cambridge, 2000)
D.C. Wallace, Thermodynamics of Crystals (Wiley, New York, 1972)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996)
P.E. Blöchl, O. Jepsen, O.K. Anderson, Phys. Rev. B 49, 16223–16233 (1994)
D. Alfe, http://chianti.geol.ucl.ac.uk/~dario (1998)
A. Otero-de-la, R.D. Abbasi-Pérez, V. Luaña, Comput. Phys. Commun. 182, 2232–2248 (2011)
S.-Y. Yan, Y. Xie, T. Liu, H.-T. Yu, J. Phys. Condens. Matter. 22, 125501 (2010)
V.V. Bannikov, Mater. Chem. Phys. 171, 119–125 (2016)
S. Ganeshan, S.L. Shang, Y. Wang, Z.K. Liu, Acta Mater. 57, 3876 (2009)
J.X. Zhang, Y.L. Li, Y. Wang, Z.K. Liu, L.Q. Chen, Y.H. Chu, F. Zavaliche, R. Ramesh, J. Appl. Phys. 101, 114105 (2007)
R. Arroyave, D. Shin, Z.K. Liu, Acta Mater. 53, 1809 (2005)
Y. Wang, L.G. Hector, H. Zhang, S.L. Shang, L.Q. Chen, Z.K. Liu, Phys. Rev. B 78, 104113 (2008)
T. Shao, B. Wen, R. Melnik, S. Yao, Y. Kawazoe, Y. Tian, J. Appl. Phys. 111, 083525 (2012)
Z. Li, M. Grimsditch, C.M. Foster, S.K. Chan, J. Phys. Chem. Solids 57, 1433 (1996)
Acknowledgments
T. O. would like to thank Doctor A. Otero-de-la-Roza for his precious help and support for gibbs2 codes.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Mebrouki, M., Ouahrani, T. & Çiftci, Y.Ö. Unraveling Thermal and Dynamical Properties of the Cubic \(\mathrm{BaVO}_3\) Perovskite from First-Principles Calculation. Int J Thermophys 37, 71 (2016). https://doi.org/10.1007/s10765-016-2078-5
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s10765-016-2078-5