mp-29537/Cl2O/anharm

Space group: I4_1/amd (141)
Link: Materials Project
Download: mp-29537.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11243.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11243.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4644.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4644.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 2x2x1

../../_images/fig_kappa8765.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4701.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4600.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4599.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4600.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4599.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210959.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8766.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19197.png — (b) Computation time