mp-8409-2/KYO2/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-8409-2.tar.gz

Equation of state

../../_images/fig_bm726.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1811.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1811.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1027.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1027.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x18x18, supercell: 3x3x1

../../_images/fig_kappa1987.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1038.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1019.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1018.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1019.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1019.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21637.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1988.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2775.png — (b) Computation time