mp-1858/HfO2/anharm

Space group: Pbca (61)
Link: Materials Project
Download: mp-1858.tar.gz

Harmonic properties

../../_images/fig_bandos_pr231.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo231.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all151.png — (a) Grüneisen parameters

../../_images/fig_gruneisen151.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x7x13, supercell: 2x1x2

../../_images/fig_kappa293.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size152.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime150.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates149.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency150.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp150.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2208.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa294.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times377.png — (b) Computation time