Phonon dispersion relations and softening in photoexcited bismuth from first principles
- 2 May 2007
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 75 (18), 184301
- https://doi.org/10.1103/physrevb.75.184301
Abstract
The phonon dispersion relations for equilibrium and photoexcited bismuth are calculated from first-principles density-functional perturbation theory, with constrained occupation of excited electronic states. The dependence of phonon frequency on photoexcited electron-hole plasma density is found for modes throughout the Brillouin zone. The resulting phonon dispersion curves are in good agreement with available neutron-scattering data for the equilibrium occupation of electronic bands. We find the effect of phonon softening by the electron-hole plasma to be substantially larger in the optical modes than in the acoustic modes throughout the Brillouin zone.Keywords
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