mp-7310-2/ZrPbF6/anharm

Space group: Cmme (67)
Link: Materials Project
Download: mp-7310-2.tar.gz

Equation of state

../../_images/fig_bm2249.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4510.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4510.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1932.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1932.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x13, supercell: 2x1x2

../../_images/fig_kappa3699.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1959.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1921.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1920.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1921.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1921.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24322.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3700.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8049.png — (b) Computation time