mp-753946/LiCoS2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-753946.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3772.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3772.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1696.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1696.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 22x22x13, supercell: 4x4x2

../../_images/fig_kappa3260.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1720.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1686.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1685.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1686.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1686.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23587.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3261.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6537.png — (b) Computation time