mp-9664/K3BP2/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-9664.tar.gz

Equation of state

../../_images/fig_bm396.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1179.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1179.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all730.png — (a) Grüneisen parameters

../../_images/fig_gruneisen730.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 1x2x2

../../_images/fig_kappa1426.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size739.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Force constants

../../_images/fig_fc21045.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1427.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1771.png — (b) Computation time