mp-18050/Li2MoO4/anharm

Space group: R-3 (148)
Link: Materials Project
Download: mp-18050.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13759.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13759.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5798.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5798.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x8, supercell: 1x1x1

../../_images/fig_kappa10901.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5868.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5742.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5741.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5742.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5741.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213387.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10902.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23076.png — (b) Computation time