mp-558195/Ba2HoB2ClO6/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-558195.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7964.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11198.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo7964.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3293.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3293.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x13x6, supercell: 2x3x1

../../_images/fig_kappa6237.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3336.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3265.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3264.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3265.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3264.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27726.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6238.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14044.png — (b) Computation time