mp-17698/K6CdTe4/anharm

Space group: P6_3mc (186)
Link: Materials Project
Download: mp-17698.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13984.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18362.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo13984.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5926.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5926.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 6x6x9, supercell: 2x2x2

../../_images/fig_kappa11156.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6003.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5869.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5868.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5869.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5868.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213612.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times23412.png — (a) Computation time