mp-28679-2/NaGaBr4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-28679-2.tar.gz

Equation of state

../../_images/fig_bm5658.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11584.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11584.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4816.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4816.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x9x9, supercell: 1x2x2

../../_images/fig_kappa9084.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4874.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Force constants

../../_images/fig_fc211296.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9085.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19726.png — (b) Computation time