mp-7104/CsCaF3/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-7104.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4801.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4801.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2070.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2070.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 3x3x3

../../_images/fig_kappa3969.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2101.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2057.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2056.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2057.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2057.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24612.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3970.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8505.png — (b) Computation time