Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data

Jiao Y Y Lin,Max Kresh,Fahima Islam

doi:10.21105/joss.00440

Abstract

Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data

Highlights

The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering
Inelastic neutron spectroscopy (INS) is an important tool for studying thermoelectric materials (Budai et al 2014, Li et al (2015)), where low thermal conductivity and high electirical conductivity are desired
The algorithm implemented in this package is a self-consistent, iterative procedure that finishes when the measured INS spectrum can be accounted for by the one-phonon scattering, multi-phonon scattering, and multiple scattering from the deduced phonon density of states, under the incoherent approximation

Summary

Introduction

The multiphonon python package calculates phonon density of states, a reduced representation of vibrational property of condensed matter (see, for example, Section “Density of Normal Modes” in Chapter 23 “Quantum Theory of the Harmonic Crystal” of (Ashcroft and Mermin 2011)), from inelastic neutron scattering Fultz et al 2006–2016)) spectrum from a powder sample. Inelastic neutron spectroscopy (INS) is a probe of excitations in solids of vibrational or magnetic origins.

Results

Conclusion