This repository contains data from the phonon calculations discussed in the publication:
Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors
Jonathan M. Skelton, Davide Tiana, Stephen C. Parker, Atsushi Togo, Isao Tanaka and Aron Walsh
The Journal of Chemical Physics 143 064710 (2015)
This paper is open access and available free of charge from AIP.
The subfolders contain data from various VASP, phonopy and phonopy-qha calculations on PbS, PbTe, ZnS and ZnTe, performed using the LDA, PW91, PBE, PBEsol, TPSS, revTPSS, PBE-D2 and PBE-D3 exchange-correlation (XC) functionals.
The raw data is provided in the VASP and phonopy formats, and more information may be found on the VASP and Phonopy websites. Full details of the technical aspects of the calculations may be found in the paper.
The following data is available:
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"Equilibrium-EoS-Properties" : Equilirium properties of the four materials calculated with the eight XC functionals. The data for each material-functional combination is contained in separate CSV-format files named
<Functional>-<Material>-EosFit.csv
which give the fitted Murnaghan EoS parameters and the raw and fitted E/V curves.
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"*-QHA" :
phonopy-qhacalculations on the four materials with the eight XC functionals. Each folder contains a sequence ofphonopycalculations at eleven volumes about the 0 K equilibrium (as a scale factor applied to the lattice constant from 0.95..1.05), together with the E/V curve supplied tophonopy-qhaand the output from the QHA calculation. -
"*-300K" :
phonopycalculations on PbS and PbTe at the 300 K lattice constants. For each of the functionals, there are calculations performed at the experimentally-measured lattice constants, and at the lattice constants predicted by quasi-harmonic calculations with these functionals.
Please direct any queries or requests for additional data to the authors of the paper or the WMD-Bath organisation.