mp-753257/LiCuF4/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-753257.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3986.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3986.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1796.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1796.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x15x13, supercell: 2x3x2

../../_images/fig_kappa3450.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1824.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1786.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1785.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1786.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1786.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23799.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3451.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6906.png — (b) Computation time