mp-558533-2/Nd3UCl3O6/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-558533-2.tar.gz

Equation of state

../../_images/fig_bm4131.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8041.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11307.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo8041.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3320.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3320.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x13, supercell: 1x1x2

../../_images/fig_kappa6285.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3363.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Force constants

../../_images/fig_fc27803.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6286.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14173.png — (b) Computation time