mp-696983/KGaH4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-696983.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4940.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4940.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2102.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2102.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x13x10, supercell: 1x2x2

../../_images/fig_kappa4032.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2134.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2089.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2088.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2089.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2089.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24749.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4033.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8763.png — (b) Computation time