Phonon Life-times from first principles self consistent lattice dynamics

Abstract

Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically stable. Here a new and effective method for calculating phonon lifetimes from first principles is presented, not limited to crystal structures stable at 0 K, and potentially much more effective than most corresponding molecular dynamics calculations. The method is based on the recently developed self consistent lattice dynamical method and is here tested by calculating the bcc phase phonon lifetimes of Li, Na, Ti and Zr, as representative examples.

4 pages, 4 figurs

References in corpus (4)

• Phonon anharmonicities in graphite and graphene
• Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
• \textit{Ab initio} study of interacting lattice vibrations and stabilization of the $\beta$-phase in Ni-Ti shape-memory alloy
• Dynamical stabilization of the bcc phase in lanthanum and thorium by phonon-phonon interaction

Cited by in corpus (2)

• Strain enhanced superconductivity of Mo$X_2$ ($X$=S or Se) bilayers with Na intercalation
• Predicted alternative structure for tantalum metal under high pressure and high temperature