mp-9248-2/SiCu2S3/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-9248-2.tar.gz

Equation of state

../../_images/fig_bm500.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1402.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1402.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all863.png — (a) Grüneisen parameters

../../_images/fig_gruneisen863.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 1x2x2

../../_images/fig_kappa1675.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size873.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 12x12x12, supercell: 2x2x2

../../_images/fig_kappa1676.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size874.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime857.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates856.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency857.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp857.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21255.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1677.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2113.png — (b) Computation time