mp-560419-2/KZn4P3O12/anharm

Space group: Pccn (56)
Link: Materials Project
Download: mp-560419-2.tar.gz

Equation of state

../../_images/fig_bm3934.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7490.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10550.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo7490.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3136.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3136.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x1x1 — q-mesh: 8x5x7, supercell: 2x1x1

../../_images/fig_kappa5939.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3177.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3108.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3107.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3108.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3107.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27254.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times13271.png — (a) Computation time