mp-775757/HfO2/anharm

Space group: Pbca (61)
Link: Materials Project
Download: mp-775757.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2451.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2451.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1283.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1283.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x13x7, supercell: 2x2x1

../../_images/fig_kappa2467.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1299.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1273.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1272.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1273.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1273.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22272.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2468.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4034.png — (b) Computation time