mp-10409/Ba4Nd2Cd3Se10/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-10409.tar.gz

Equation of state

../../_images/fig_bm182.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr557.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos483.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo557.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all374.png — (a) Grüneisen parameters

../../_images/fig_gruneisen374.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x1x1 — q-mesh: 9x9x3, supercell: 2x1x1

../../_images/fig_kappa726.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size378.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime372.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates371.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency372.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp372.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2477.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times823.png — (a) Computation time