mp-28051-2/SbTeI/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-28051-2.tar.gz

Equation of state

../../_images/fig_bm5874.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12021.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16081.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12021.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5011.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5011.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x4x2 — q-mesh: 13x13x10, supercell: 2x4x2

../../_images/fig_kappa9443.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5070.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4961.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4960.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4961.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4960.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211724.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times20374.png — (a) Computation time