Assessing Exchange-correlation Functionals For Elasticity And Thermodynamics Of Α-zrw2o8: A Density Functional Perturbation Theory Study
Document Type
Article
Publication Date
1-1-2018
Publication Title
Chemical Physics Letters
Publisher
Elsevier B.V.
Volume
698
First page number:
195
Last page number:
199
Abstract
Elastic and thermodynamic properties of negative thermal expansion (NTE) α-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ∼2% with PBEsol and ∼6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be CP 0=192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials. © 2018 Elsevier B.V.
Language
English
Repository Citation
Weck, P. F.,
Kim, E.,
Greathouse, J. A.,
Gordon, M. E.,
Bryan, C. R.
(2018).
Assessing Exchange-correlation Functionals For Elasticity And Thermodynamics Of Α-zrw2o8: A Density Functional Perturbation Theory Study.
Chemical Physics Letters, 698
195-199.
Elsevier B.V..
http://dx.doi.org/10.1016/j.cplett.2018.03.025