2011/03/14 by Petros Souvatzis · 6 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Condensed matter physics #Dynamics (music) #Electronic and Structural Properties of Oxides #High-pressure geophysics and materials #Lattice (music) #Materials science #Phonon #Physics #Statistical physics #Thermal properties of materials #cond-mat.stat-mech
paper · pdf · doi:10.1088/0953-8984/23/44/445401
published in Journal of Physics Condensed Matter 23(44), 445401 (IOP Publishing) · 4 pages, 4 figurs
arxiv created 2011/03/14 · openalex publication_date 2011/10/18 · arxiv updated 2015/05/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Phonon lifetime calculations from first principles usually rely on time-consuming molecular dynamics calculations, or density functional perturbation theory where the zero-temperature crystal structure is assumed to be dynamically stable. Here is presented a new and effective method for calculating phonon lifetimes from first principles. This method is not limited to crystallographic phases stable at 0 K and provides a scheme more effective than most corresponding molecular dynamics calculations. The method is based on the recently developed self-consistent ab initio lattice dynamical method and is here tested by calculating the bcc phase phonon lifetimes of Li, Na, Ti and Zr as representative examples.