mp-865986/Li2CaGe/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-865986.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1584.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1584.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all943.png — (a) Grüneisen parameters

../../_images/fig_gruneisen943.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 17x17x17, supercell: 2x2x2

../../_images/fig_kappa1830.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size953.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime936.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates935.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency936.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp936.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3162.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1831.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2377.png — (b) Computation time