mp-9899/BaAgP/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-9899.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1278.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1278.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all787.png — (a) Grüneisen parameters

../../_images/fig_gruneisen787.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x8, supercell: 3x3x2

../../_images/fig_kappa1530.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size795.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime781.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates780.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency781.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp781.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21144.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1531.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1909.png — (b) Computation time