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Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors


Reference:

Skelton, J. M., Tiana, D., Parker, S. C., Togo, A., Tanaka, I. and Walsh, A., 2015. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors. Journal of Chemical Physics, 143 (6), 064710.

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    Official URL:

    http://dx.doi.org/10.1063/1.4928058

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    Abstract

    We perform a systematic comparison of the finite-temperature structure and properties of four bulk semiconductors (PbS, PbTe, ZnS, and ZnTe) predicted by eight popular exchange-correlation functionals from quasi-harmonic lattice-dynamics calculations. The performance of the functionals in reproducing the temperature dependence of a number of material properties, including lattice parameters, thermal-expansion coefficients, bulk moduli, heat capacities, and phonon frequencies, is evaluated quantitatively against available experimental data. We find that the phenomenological over- and under-binding characteristics of the local-density approximation and the PW91 and Perdew-Burke-Enzerhof (PBE) generalised-gradient approximation (GGA) functionals, respectively, are exaggerated at finite temperature, whereas the PBEsol GGA shows good general performance across all four systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) and revTPSS meta-GGAs provide relatively small improvements over PBE, with the latter being better suited to calculating structural and dynamical properties, but both are considerably more computationally demanding than the simpler GGAs. The dispersion-corrected PBE-D2 and PBE-D3 functionals perform well in describing the lattice dynamics of the zinc chalcogenides, whereas the lead chalcogenides appear to be challenging for these functionals. These findings show that quasi-harmonic calculations with a suitable functional can predict finite-temperature structure and properties with useful accuracy, and that this technique can serve as a means of evaluating the performance of new functionals in the future.

    Details

    Item Type Articles
    CreatorsSkelton, J. M., Tiana, D., Parker, S. C., Togo, A., Tanaka, I. and Walsh, A.
    DOI10.1063/1.4928058
    Related URLs
    URLURL Type
    http://www.scopus.com/inward/record.url?scp=84939435626&partnerID=8YFLogxKUNSPECIFIED
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    EPSRC Centre for Doctoral Training in Statistical Mathematics (SAMBa)
    Publisher StatementManuscript_Published.pdf: Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (The Journal of Chemical Physics, Volume 143, no. 064710 (2015)) and may be found at (10.1063/1.4928058).
    RefereedYes
    StatusPublished
    ID Code46851

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