mp-568828/Hg6BiSb4Br7/anharm

Space group: Pa-3 (205)
Link: Materials Project
Download: mp-568828.tar.gz

Equation of state

../../_images/fig_bm3723.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6961.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9948.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo6961.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2884.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2884.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 5x5x5, supercell: 2x2x2

../../_images/fig_kappa5474.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2926.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2860.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2859.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2860.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2859.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26739.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times12465.png — (a) Computation time