mp-1105293/GaAgO2/anharm

Space group: Pna2_1 (33)
Link: Materials Project
Download: mp-1105293.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16210.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16209.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7046.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7046.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x10x12, supercell: 2x2x2

../../_images/fig_kappa13272.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7128.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6980.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6979.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6980.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6979.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215803.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13273.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26688.png — (b) Computation time