# PhononPlotter

A tool for plotting phonon band structures and phonon density of states.

Prerequisites

The tools use the output from the [Phonopy code] (https://phonopy.github.io/phonopy/) Ref. 1 To use it requires a phonon calculation with the Phonopy code to have been performed on the system of interest.

The code is written in Python.

Usage

1. The phonon.py requires band.yaml file from the Phonopy code, and produces a phonon band structure.

(It can also plot multiple phonon dispersion curves to test for supercell convergence).

2. The pDoS.py requires projected_dos.dat file from the Phonopy code, and produces a phonon partial density of states plot.

Examples

The following examples are provided to illustrate the outputs of the code:

• Bi2Sn2O7 Reproduces plots for some of the calculations in Ref. 2.

Requirements

<li> <a href="https://numpy.org/">NumPy</a> <li> <a href="https://matplotlib.org/">Matplotlib</a> <li> <a href="https://www.h5py.org/">H5py</a> <li> <a href="https://wiki.python.org/moin/YAML">YAML</a>

References

1. <a name="Ref1"></a> A. Togo and I. Tanaka, "First Principles Phonon Calculations in Materials Science", Scripta Materialia, 108, 1 (2015), DOI: 10.1016/j.scriptamat.2015.07.021

2. <a name="Ref2"></a>W. Rahim, J. M. Skelton and D. O. Scanlon, "\alpha-Bi2Sn2O7: A Potential Room Temperature n-type Oxide Thermoelectric", Journal of Materials Chemistry A, (2020), DOI: 10.1039/D0TA03945D