mp-677103/RbHF2/anharm

Space group: I4/mcm (140)
Link: Materials Project
Download: mp-677103.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5096.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5096.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2141.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2141.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x14, supercell: 2x2x2

../../_images/fig_kappa4103.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2173.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2128.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2127.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2128.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2128.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24901.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4104.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times9118.png — (b) Computation time