mp-8724-2/K2TeO3/anharm

Space group: P-3 (147)
Link: Materials Project
Download: mp-8724-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1903.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1903.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1082.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1082.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x10, supercell: 2x2x2

../../_images/fig_kappa2087.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1093.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1073.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1072.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1073.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1073.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21726.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2088.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2894.png — (b) Computation time