mp-556364-2/Ca2SiCl2O3/anharm

Space group: I4/m (87)
Link: Materials Project
Download: mp-556364-2.tar.gz

Equation of state

../../_images/fig_bm4311.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8509.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8509.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3463.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3463.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x8, supercell: 1x1x2

../../_images/fig_kappa6551.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3507.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3431.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3430.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3431.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3430.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28271.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6552.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14935.png — (b) Computation time