mp-775153-2/Li3FeOF3/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-775153-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2438.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2438.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1279.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1279.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 26x14x7, supercell: 4x2x1

../../_images/fig_kappa2459.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1295.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1269.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1268.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1269.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1269.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22259.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2460.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4012.png — (b) Computation time