mp-28423/Ga2TeSe2/anharm

Space group: I4_1md (109)
Link: Materials Project
Download: mp-28423.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11844.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11844.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4936.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4936.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x10, supercell: 2x2x1

../../_images/fig_kappa9306.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4994.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4886.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4885.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4886.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4885.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211555.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9307.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20100.png — (b) Computation time