mp-675797-2/Zn7Sb2O12/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-675797-2.tar.gz

Equation of state

../../_images/fig_bm2575.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5265.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5265.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2198.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2198.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x5, supercell: 1x1x1

../../_images/fig_kappa4206.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2229.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2184.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2183.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2184.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2184.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25070.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4207.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times9472.png — (b) Computation time