mp-553990/Ba4B2N4O/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-553990.tar.gz

Equation of state

../../_images/fig_bm4640.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9232.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9232.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3679.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3679.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x10, supercell: 1x2x1

../../_images/fig_kappa6951.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3727.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 1x2x2 — q-mesh: 9x9x10, supercell: 1x2x2

../../_images/fig_kappa6952.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3728.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3645.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3644.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3645.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3644.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28994.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6953.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16098.png — (b) Computation time