mp-753799/CsTmO2/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-753799.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3747.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3747.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1687.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1687.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 21x21x5, supercell: 4x4x1

../../_images/fig_kappa3244.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1711.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1677.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1676.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1677.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1677.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23562.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3245.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6500.png — (b) Computation time