mp-505721-2/Rb3VS4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-505721-2.tar.gz

Equation of state

../../_images/fig_bm4926.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9892.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9892.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3960.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3960.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x6x7, supercell: 2x1x2

../../_images/fig_kappa7467.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4011.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 7x6x7, supercell: 2x2x2

../../_images/fig_kappa7468.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4012.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3923.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3922.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3923.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3922.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29646.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7469.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17190.png — (b) Computation time