Ab-initio calculation of phonon dispersion curves: accelerating q point convergence

Abstract

We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our scheme is based on the inclusion of a q point grid which is denser in a restricted area around the center of the Brillouin Zone than in the remaining parts, even though the method is not limited to an area around Gamma. We have tested the validity of our procedure in the case of high-pressure phases of bulk silicon considering the bct and sh structure.

7 pages, 6 figures, draft version, to be submitted soon

References in corpus (3)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Dielectric response of soft mode in ferroelectric SrTiO3
• Phonons in the beta-tin, Imma, and sh phases of Silicon from ab initio calculations

Cited by in corpus (3)

• High-Throughput Computational Screening of Two-Dimensional Semiconductors
• Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo
• Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO${}_3$, monolayer CrI${}_3$, and twisted bilayer graphene