mp-556183/Pr3UCl3O6/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-556183.tar.gz

Equation of state

../../_images/fig_bm4293.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8471.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11894.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo8471.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3451.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3451.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x13, supercell: 1x1x2

../../_images/fig_kappa6529.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3495.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3419.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3418.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3419.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3418.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28233.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6530.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14860.png — (b) Computation time