mp-1181027/HgO2/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-1181027.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16139.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16138.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6997.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6997.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 21x21x17, supercell: 2x3x3

../../_images/fig_kappa13174.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7079.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6931.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6930.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6931.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6930.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215734.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13175.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26541.png — (b) Computation time