mp-9228/HgSeO3/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-9228.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1396.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1396.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all860.png — (a) Grüneisen parameters

../../_images/fig_gruneisen860.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x8x12, supercell: 2x1x2

../../_images/fig_kappa1670.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size870.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime854.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates853.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency854.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp854.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21249.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1671.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2104.png — (b) Computation time