mp-556695-2/NaSrBO3/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-556695-2.tar.gz

Equation of state

../../_images/fig_bm4349.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8586.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12083.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo8586.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3486.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3486.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x7x11, supercell: 2x1x2

../../_images/fig_kappa6592.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3530.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Force constants

../../_images/fig_fc28347.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6593.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times15073.png — (b) Computation time