2 papers
cond-mat.mtrl-sci2004
Anharmonic effects on infrared spectra of GaAs and GaP
Hadley M. Lawler, Eric L. Shirley
With a study of bulk GaAs and GaP, we report detailed infrared spectra and their temperature dependence from first principles. Fine features and low-temperature trends in the predi…
cond-mat.mtrl-sci2004★ 1 cited
Dynamical Matrices and Interatomic-Force Constants from Wave-Commensurate Supercells
Hadley M. Lawler, Eric K. Chang, Eric L. Shirley
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-…