mp-27255-2/Ga2TeS2/anharm

Space group: I4_1md (109)
Link: Materials Project
Download: mp-27255-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12313.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12313.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5122.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5122.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 2x2x1

../../_images/fig_kappa9637.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5181.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5071.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5070.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5071.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5070.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212012.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9638.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20887.png — (b) Computation time