mp-8361-2/CsTe/anharm

Space group: Pbam (55)
Link: Materials Project
Download: mp-8361-2.tar.gz

Equation of state

../../_images/fig_bm718.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1797.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1827.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1797.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1017.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1017.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x2x4 — q-mesh: 11x6x14, supercell: 3x2x4

../../_images/fig_kappa1969.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1028.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1009.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1008.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1009.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1009.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21626.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times2754.png — (a) Computation time