Phonon Deformation Potential Constants of Wurtzite ZnO: A First-Principles Study

摘要

We performed first-principles calculations to obtain the phonon deformation potential (PDP) constants of wurtzite ZnO. The results are in good agreement with available experimental data except for a few PDP constants. We also found that the phonon frequencies of the A_1 and B_2 modes have relatively stronger nonlinear characteristics than the other modes.