mp-10250/BaLiF3/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-10250.tar.gz

Equation of state

../../_images/fig_bm169.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr528.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo528.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all357.png — (a) Grüneisen parameters

../../_images/fig_gruneisen357.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 18x18x18, supercell: 3x3x3

../../_images/fig_kappa691.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size360.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon, supercell 4x4x4 — q-mesh: 18x18x18, supercell: 4x4x4

../../_images/fig_kappa692.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size361.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime355.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates354.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency355.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp355.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc378.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa693.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times786.png — (b) Computation time