mp-780226-2/Li3LaO3/anharm

Space group: P-31c (163)
Link: Materials Project
Download: mp-780226-2.tar.gz

Equation of state

../../_images/fig_bm820.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1973.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1987.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1973.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1133.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1133.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x6, supercell: 2x1x1

../../_images/fig_kappa2182.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1146.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1124.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1123.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1124.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1124.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21796.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2183.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times3007.png — (b) Computation time