mp-557232/KSmPdO3/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-557232.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8393.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8393.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3422.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3422.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x12, supercell: 1x3x2

../../_images/fig_kappa6472.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3465.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3390.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3389.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3390.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3389.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28155.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6473.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14740.png — (b) Computation time