mp-2605/CaO/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-2605.tar.gz

Equation of state

../../_images/fig_bm6612.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13232.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13232.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5548.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5548.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 23x23x23, supercell: 2x2x2

../../_images/fig_kappa10420.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5612.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5493.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5492.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5493.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5492.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212881.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10421.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22325.png — (b) Computation time