mp-572537/K4CO4/anharm

Space group: P4_2/nmc (137)
Link: Materials Project
Download: mp-572537.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6696.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6696.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2736.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2736.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x13, supercell: 2x2x2

../../_images/fig_kappa5200.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2777.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2712.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2711.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2712.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2711.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26486.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5201.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12015.png — (b) Computation time