mp-8762-2/Er2S2O/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-8762-2.tar.gz

Equation of state

../../_images/fig_bm777.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1914.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1916.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1914.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1093.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1093.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 8x10x10, supercell: 2x2x2

../../_images/fig_kappa2109.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1104.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1084.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1083.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1084.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1084.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21737.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times2906.png — (a) Computation time