mp-560574/Hg2C2N2O/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-560574.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7522.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7522.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3152.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3152.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 3x18x10, supercell: 1x2x2

../../_images/fig_kappa5968.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3193.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3124.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3123.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3124.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3123.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27286.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5969.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times13319.png — (b) Computation time