mp-17161-2/K6CdO4/anharm

Space group: P6_3mc (186)
Link: Materials Project
Download: mp-17161-2.tar.gz

Equation of state

../../_images/fig_bm7113.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14208.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18595.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14208.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6042.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6042.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 8x8x11, supercell: 2x2x2

../../_images/fig_kappa11370.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6119.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5981.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5980.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5981.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5980.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213836.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times23739.png — (a) Computation time