mp-11725-2/CO2/anharm

Space group: P4_2/mnm (136)
Link: Materials Project
Download: mp-11725-2.tar.gz

Equation of state

../../_images/fig_bm7720.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16463.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20869.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16462.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7119.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7119.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x16, supercell: 2x2x3

../../_images/fig_kappa13417.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7202.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 3x3x3 — q-mesh: 14x14x16, supercell: 3x3x3

../../_images/fig_kappa13418.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7203.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7053.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7052.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7053.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7052.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216043.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13419.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26966.png — (b) Computation time