mp-752413/Ca2HfO4/anharm

Space group: Pbam (55)
Link: Materials Project
Download: mp-752413.tar.gz

Equation of state

../../_images/fig_bm1889.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3882.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3882.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1761.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1761.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x7x22, supercell: 2x1x4

../../_images/fig_kappa3388.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1789.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1751.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1750.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1751.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1751.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23695.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3389.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6716.png — (b) Computation time