mp-913-2/CdP2/anharm

Space group: P4_32_12 (96)
Link: Materials Project
Download: mp-913-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr471.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo471.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all322.png — (a) Grüneisen parameters

../../_images/fig_gruneisen322.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x3, supercell: 2x2x1

../../_images/fig_kappa626.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size324.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime320.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates319.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency320.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp320.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2397.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa627.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times718.png — (b) Computation time