mp-30293/Sr2GeSe4/anharm

Space group: Ama2 (40)
Link: Materials Project
Download: mp-30293.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11097.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11097.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4571.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4571.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x11x11, supercell: 2x1x2

../../_images/fig_kappa8627.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4626.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4527.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4526.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4527.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4526.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210819.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8628.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18973.png — (b) Computation time