mp-1077316/CO2/anharm

Space group: I-42d (122)
Link: Materials Project
Download: mp-1077316.tar.gz

Equation of state

../../_images/fig_bm7792.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16837.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21158.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16836.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7359.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7359.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x3x2 — q-mesh: 20x20x20, supercell: 3x3x2

../../_images/fig_kappa13882.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7447.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7293.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7292.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7293.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7292.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216392.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times27476.png — (a) Computation time