2014_PbX-QHA

2014_PbX-QHA

This repository contains data from the phonon calculations discussed in the publication:

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
Jonathan M. Skelton, Stephen C. Parker, Atsushi Togo, Isao Tanaka and Aron Walsh
Physical Review B 89 205203 (2014)

Contents

The subfolders contain data from VASP, phonopy, phonopy-qha and phono3py calculations on PbS, PbSe and PbTe.

The raw data is provided in the VASP and phono(3)py formats, and more information may be found on the VASP, Phonopy and Phonorpy websites. Full details of the technical aspects of the calculations may be found in the paper.

The following data is available:

• "*-QHA" : phonopy-qha calculations on each of the lead chalcogenides. Each folder contains a sequence of phonopy calculations at 21 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 to phonopy-qha and the output from the QHA calculation.

• "*-FiniteTemperature" : Calculations performed on structures of the three materials at lattice volumes associated with temperatures between 3 and 593 K. Each subfolder contains the structure plus a harmonic phonopy calculation. Each folder has a "Kappa" subfolder with a phono3py calculation; for convenience, the temperature-dependent lattice thermal-conductivity tensors have been extracted from the kappa-m242424-s0.1.hdf5 HDF5 files into CSV-format files with the same name.

Further Information

Please direct any queries or requests for additional data to the authors of the paper or the WMD-Bath organisation.