mp-12927-2/BaBe2N2/anharm

Space group: I4/mcm (140)
Link: Materials Project
Download: mp-12927-2.tar.gz

Equation of state

../../_images/fig_bm7561.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15362.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19730.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo15361.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6640.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6640.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x14, supercell: 2x2x1

../../_images/fig_kappa12504.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6718.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6574.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6573.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6574.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6573.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214965.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12505.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25401.png — (b) Computation time