mp-23094/Ba5V3ClO12/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-23094.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12875.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17271.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12875.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5342.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5342.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x9x7, supercell: 1x2x1

../../_images/fig_kappa10037.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5406.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5291.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5290.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5291.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5290.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212571.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10038.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21812.png — (b) Computation time