mp-9698-2/Rb6AlSb3/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-9698-2.tar.gz

Equation of state

../../_images/fig_bm406.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1192.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1111.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1192.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all743.png — (a) Grüneisen parameters

../../_images/fig_gruneisen743.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 6x11x5, supercell: 2x2x2

../../_images/fig_kappa1449.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size752.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime739.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates738.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency739.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp739.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21058.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times1794.png — (a) Computation time