Assessing exchangecorrelation functionals for elasticity and thermodynamics of $\alpha $  ${\mathrm{ZrW}}_{2}{\mathrm{O}}_{8}$ : A density functional perturbation theory study
Elastic and thermodynamic properties of negative thermal expansion (NTE) ααZrW2O8 have been calculated using PBEsol and PBE exchangecorrelation 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 quasiharmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be C $$O\atop{P}$$=192.2 and 193.8 J mol ^{1}K ^{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.
 Authors:

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 Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and Astronomy
 Publication Date:
 Report Number(s):
 SAND20181173J
Journal ID: ISSN 00092614; 660439
 Grant/Contract Number:
 AC0494AL85000; NA0003525
 Type:
 Accepted Manuscript
 Journal Name:
 Chemical Physics Letters
 Additional Journal Information:
 Journal Volume: 698; Journal ID: ISSN 00092614
 Publisher:
 Elsevier
 Research Org:
 Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Sponsoring Org:
 USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE5)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
 OSTI Identifier:
 1426799
Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., and Bryan, Charles R.. Assessing exchangecorrelation functionals for elasticity and thermodynamics of α  ZrW2O8 : A density functional perturbation theory study. United States: N. p.,
Web. doi:10.1016/j.cplett.2018.03.025.
Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., & Bryan, Charles R.. Assessing exchangecorrelation functionals for elasticity and thermodynamics of α  ZrW2O8 : A density functional perturbation theory study. United States. doi:10.1016/j.cplett.2018.03.025.
Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., and Bryan, Charles R.. 2018.
"Assessing exchangecorrelation functionals for elasticity and thermodynamics of α  ZrW2O8 : A density functional perturbation theory study". United States.
doi:10.1016/j.cplett.2018.03.025.
@article{osti_1426799,
title = {Assessing exchangecorrelation functionals for elasticity and thermodynamics of α  ZrW2O8 : A density functional perturbation theory study},
author = {Weck, Philippe F. and Kim, Eunja and Greathouse, Jeffery A. and Gordon, Margaret E. and Bryan, Charles R.},
abstractNote = {Elastic and thermodynamic properties of negative thermal expansion (NTE) ααZrW2O8 have been calculated using PBEsol and PBE exchangecorrelation 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 quasiharmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be C $O\atop{P}$=192.2 and 193.8 J mol1K1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.},
doi = {10.1016/j.cplett.2018.03.025},
journal = {Chemical Physics Letters},
number = ,
volume = 698,
place = {United States},
year = {2018},
month = {3}
}