mp-1104024/Cs2GeSe4/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-1104024.tar.gz

Equation of state

../../_images/fig_bm7737.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16598.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20968.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16597.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7206.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7206.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x3x2 — q-mesh: 9x9x8, supercell: 1x3x2

../../_images/fig_kappa13590.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7292.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7140.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7139.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7140.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7139.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216171.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times27148.png — (a) Computation time