mp-558658/Y2CN2O2/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-558658.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8068.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8068.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3331.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3331.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x4, supercell: 3x3x1

../../_images/fig_kappa6306.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3374.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3301.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3300.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3301.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3300.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27830.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6307.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14219.png — (b) Computation time