mp-29170-2/HgAu2F8/anharm

Space group: P4/mcc (124)
Link: Materials Project
Download: mp-29170-2.tar.gz

Equation of state

../../_images/fig_bm5578.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11422.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11422.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4734.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4734.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x6, supercell: 2x2x1

../../_images/fig_kappa8933.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4792.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4689.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4688.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4689.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4688.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211138.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8934.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19476.png — (b) Computation time