mp-997009-2/BaAuO2/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-997009-2.tar.gz

Equation of state

../../_images/fig_bm334.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr920.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos859.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo920.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all566.png — (a) Grüneisen parameters

../../_images/fig_gruneisen566.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x18, supercell: 2x1x3

../../_images/fig_kappa1101.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size573.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime564.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates563.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency564.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp564.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2811.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1102.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1379.png — (b) Computation time