mp-10615/BaLiP/anharm

Space group: P-6m2 (187)
Link: Materials Project
Download: mp-10615.tar.gz

Equation of state

../../_images/fig_bm213.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr616.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo616.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all404.png — (a) Grüneisen parameters

../../_images/fig_gruneisen404.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x16, supercell: 4x4x3

../../_images/fig_kappa786.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size410.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime402.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates401.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency402.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp402.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2533.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa787.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times901.png — (b) Computation time