mp-6867/KCaCO3F/anharm

Space group: P-6m2 (187)
Link: Materials Project
Download: mp-6867.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6197.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6197.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2515.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2515.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x16, supercell: 2x2x3

../../_images/fig_kappa4782.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2547.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2497.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2496.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2497.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2496.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25988.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4783.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11276.png — (b) Computation time