mp-626716-2/KHO/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-626716-2.tar.gz

Equation of state

../../_images/fig_bm2946.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5803.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8446.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo5803.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2391.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2391.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x3x3 — q-mesh: 18x18x13, supercell: 3x3x3

../../_images/fig_kappa4559.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2422.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2375.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2374.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2375.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2375.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25599.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times10562.png — (a) Computation time