mp-28858-2/Na2HgS2/anharm

Space group: Pbca (61)
Link: Materials Project
Download: mp-28858-2.tar.gz

Equation of state

../../_images/fig_bm5690.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11655.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15660.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo11655.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4859.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4859.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x1x2 — q-mesh: 9x3x9, supercell: 2x1x2

../../_images/fig_kappa9161.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4915.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4810.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4809.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4810.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4809.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211367.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times19828.png — (a) Computation time