mp-573316/CsPt2Se3/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-573316.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6710.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6710.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2743.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2743.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 2x2x1

../../_images/fig_kappa5213.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2784.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2719.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2718.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2719.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2718.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26500.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5214.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12049.png — (b) Computation time