mp-755448/Rb2SnO3/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-755448.tar.gz

Equation of state

../../_images/fig_bm1629.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3403.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3403.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1540.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1540.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x5, supercell: 3x1x1

../../_images/fig_kappa2960.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1559.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 3x2x1 — q-mesh: 11x11x5, supercell: 3x2x1

../../_images/fig_kappa2961.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1560.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1530.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1529.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1530.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1530.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23222.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2962.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times5908.png — (b) Computation time