mp-13948-2/Cs2HfF6/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-13948-2.tar.gz

Equation of state

../../_images/fig_bm7526.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15002.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19359.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo15001.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6443.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6443.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x15, supercell: 2x2x3

../../_images/fig_kappa12117.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6520.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6377.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6376.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6377.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6376.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214619.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12118.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24841.png — (b) Computation time