Premium
Phonon broadening from supercell lattice dynamics: Random and correlated disorder (Phys. Status Solidi B 4/2017)
Author(s) -
Overy Alistair R.,
Simonov Arkadiy,
Chater Philip A.,
Tucker Matthew G.,
Goodwin Andrew L.
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201770221
Subject(s) - phonon , condensed matter physics , inelastic neutron scattering , supercell , lattice (music) , physics , materials science , neutron scattering , scattering , quantum mechanics , thunderstorm , meteorology , acoustics
How might disorder alter the vibrational behavior of a material? It is well established that the principal effect is to broaden the phonon bands, which is an important metric in the development of thermoelectrics. However, conventional lattice dynamical methods are not designed for explicit treatment of disorder, so broadening is commonly treated as a perturbation of the phonon spectrum of the average structure. Here, Overy et al. (article no. 1600586 ) introduce a supercell‐based method for determining the disorder‐induced phonon broadening of disordered structures. This study focuses on exploring the effect of different origins of disorder (atomic mass, interactions) and of disorder correlations on the extent and nature of the characteristic phonon broadening. The cover image shows, from front to back, the calculated phonon spectra of structures with decreasing disorder correlations, which reveals a clear change in vibrational behavior. This approach offers a means for using inelastic neutron scattering measurements as a means for characterizing disorder and for rationalizing selection rule violations in disorder materials.