mp-754060-2/Li7BiO6/anharm

Space group: R3 (146)
Link: Materials Project
Download: mp-754060-2.tar.gz

Equation of state

../../_images/fig_bm1846.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3788.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5037.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo3788.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1706.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1706.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x1 — q-mesh: 13x13x13, supercell: 2x2x1

../../_images/fig_kappa3279.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1730.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1696.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1695.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1696.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1696.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23603.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times6559.png — (a) Computation time