mp-1078908/Ca2CdP2/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-1078908.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16903.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16902.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7400.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7400.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x13, supercell: 3x1x2

../../_images/fig_kappa13960.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7488.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7334.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7333.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7334.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7333.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216456.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13961.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27564.png — (b) Computation time