mp-676110-2/Tb14Pb3Se24/anharm

Space group: C2 (5)
Link: Materials Project
Download: mp-676110-2.tar.gz

Equation of state

../../_images/fig_bm2584.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5288.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7555.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo5288.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2209.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2209.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x2x1 — q-mesh: 9x9x3, supercell: 1x2x1

../../_images/fig_kappa4228.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2240.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2195.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2194.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2195.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2195.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25093.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times9518.png — (a) Computation time