mp-18642-2/CaY2S4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-18642-2.tar.gz

Equation of state

../../_images/fig_bm6781.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13575.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13575.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5744.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5744.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x18x5, supercell: 1x4x1

../../_images/fig_kappa10799.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5813.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x4x1 — q-mesh: 5x18x5, supercell: 2x4x1

../../_images/fig_kappa10800.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5814.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5689.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5688.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5689.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5688.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213203.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10801.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22823.png — (b) Computation time