mp-2095-2/Rb2Te3/anharm

Space group: Immm (71)
Link: Materials Project
Download: mp-2095-2.tar.gz

Equation of state

../../_images/fig_bm6755.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13529.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17883.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo13529.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5726.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5726.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x2x4 — q-mesh: 4x6x16, supercell: 1x2x4

../../_images/fig_kappa10765.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5794.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5671.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5670.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5671.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5670.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213161.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times22754.png — (a) Computation time