mp-11625/KCaP3O9/anharm

Space group: P-6c2 (188)
Link: Materials Project
Download: mp-11625.tar.gz

Equation of state

../../_images/fig_bm7780.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16816.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16815.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7351.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7351.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x7, supercell: 2x2x1

../../_images/fig_kappa13867.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7439.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7285.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7284.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7285.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7284.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216371.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13868.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27439.png — (b) Computation time