mp-4636-2/ScCuO2/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-4636-2.tar.gz

Equation of state

../../_images/fig_bm5058.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10098.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14031.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo10098.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4069.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4069.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 4x4x1 — q-mesh: 19x19x19, supercell: 4x4x1

../../_images/fig_kappa7677.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4124.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4031.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4030.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4031.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4030.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29850.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times17510.png — (a) Computation time