This repository contains data from the phonon calculations discussed in the publication:
Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4
J. M. Skelton, A. J. Jackson, M. Dimitrievska, S. K. Wallace and A. Walsh
APL Materials 3 041102 (2015)
This paper is open access and available free of charge from AIP.
The two subfolders contain data from the VASP, phonopy, phonopy-gruneisen and phono3py calculations on Cu2ZnSnS4 and Cu2ZnSnS4.
The raw data is provided in the VASP and phonopy formats, and more information may be found on the VASP and Phonopy websites. The raw data output from the IR.sh and vasp_raman.py scripts is also available, and further information may be found on David Karhánek's homepage and the raman-sc GitHub page. Full details of the technical aspects of the calculations may be found in the paper.
Inside each folder, the following data is available:
-
<Root> : harmonic
phonopycalculation on the equilibrium structure, including the phonon density of states (DOS), plus the Grüneisen parameters obtained fromphonopy-gruneisen. -
Scale-{0.99, 1.01} : harmonic
phonopycalculations at a volume expansion and contraction about the equilibrium, used as input tophonopy-gruneisen. -
SimulatedSpectra (Cu2ZnSnS4 only) : The raw output from the
IR.shandvasp_raman.pyscripts, which give the simulated frequencies and spectroscopic activities of the Γ-point phonon modes. -
ThermalConductivity :
phono3pycalculation to obtain the thermal conductivity and phonon linewidths. The file "kappa-m161616.hdf5" contains the result of the post processing, as described in thephono3pymanual; for convenience, the calculated thermal-conductivity tensors as a function of temperature have been copied in plain-text form to files named "kappa-m161616.csv". The files fc2.hdf5 and fc3.hdf5 contain the second- and third-order force constants in the HDF5 format.
Please direct any queries or requests for additional data to the authors of the paper or the WMD-Bath organisation.