mp-10811/NaSr4B3N6/anharm

Space group: Im-3m (229)
Link: Materials Project
Download: mp-10811.tar.gz

Equation of state

../../_images/fig_bm233.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr658.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo658.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all432.png — (a) Grüneisen parameters

../../_images/fig_gruneisen432.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 1x1x1

../../_images/fig_kappa840.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size438.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 12x12x12, supercell: 2x2x2

../../_images/fig_kappa841.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size439.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime430.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates429.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency430.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp430.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2569.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa842.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times954.png — (b) Computation time