mp-41109-3/Ca3Er3Ge2BO13/anharm

Space group: Pnn2 (34)
Link: Materials Project
Download: mp-41109-3.tar.gz

Equation of state

../../_images/fig_bm5111.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10190.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14125.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo10190.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4119.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4119.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x1 — q-mesh: 9x9x6, supercell: 2x2x1

../../_images/fig_kappa7766.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4174.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4081.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4080.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4081.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4080.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29941.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times17644.png — (a) Computation time