mp-361-2/Cu2O/anharm

Space group: Pn-3m (224)
Link: Materials Project
Download: mp-361-2.tar.gz

Equation of state

../../_images/fig_bm100.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr369.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo369.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all252.png — (a) Grüneisen parameters

../../_images/fig_gruneisen252.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 16x16x16, supercell: 2x2x2

../../_images/fig_kappa496.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size255.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime251.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates250.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency251.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp251.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc364.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa497.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times585.png — (b) Computation time