mp-936219/K2O/anharm

Space group: I4_1/amd (141)
Link: Materials Project
Download: mp-936219.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1296.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1296.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all800.png — (a) Grüneisen parameters

../../_images/fig_gruneisen800.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x10, supercell: 3x3x2

../../_images/fig_kappa1553.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size809.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime794.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates793.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency794.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp794.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21159.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1554.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1935.png — (b) Computation time