mp-341-2/PbF4/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-341-2.tar.gz

Equation of state

../../_images/fig_bm98.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr366.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo366.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all250.png — (a) Grüneisen parameters

../../_images/fig_gruneisen250.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 16x16x16, supercell: 2x2x2

../../_images/fig_kappa492.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size253.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime249.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates248.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency249.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp249.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2303.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa493.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times579.png — (b) Computation time