mp-28579-2/Hg3Te2I2/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-28579-2.tar.gz

Equation of state

../../_images/fig_bm5640.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11545.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11545.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4791.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4791.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x5, supercell: 1x2x1

../../_images/fig_kappa9039.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4849.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4745.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4744.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4745.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4744.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211259.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9040.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19667.png — (b) Computation time