mp-569059/HfI4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-569059.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6987.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6987.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2900.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2900.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x5, supercell: 1x2x1

../../_images/fig_kappa5501.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2942.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2876.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2875.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2876.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2875.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26765.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5502.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12500.png — (b) Computation time