mp-5238/GaCuS2/anharm

Space group: I-42d (122)
Link: Materials Project
Download: mp-5238.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9922.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9922.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3978.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3978.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 2x2x2

../../_images/fig_kappa7501.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4030.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3940.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3939.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3940.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3939.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29676.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7502.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17243.png — (b) Computation time