mp-3525-2/Sb2Te2Se/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-3525-2.tar.gz

Equation of state

../../_images/fig_bm5378.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10940.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10940.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4476.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4476.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 3x3x1

../../_images/fig_kappa8455.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4531.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4433.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4432.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4433.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4432.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210665.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8456.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18704.png — (b) Computation time