mp-772156/ErAsO4/anharm

Space group: I4_1/amd (141)
Link: Materials Project
Download: mp-772156.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2542.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2542.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1307.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1307.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 1x1x2

../../_images/fig_kappa2515.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1323.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1297.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1296.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1297.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1297.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22363.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2516.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4212.png — (b) Computation time