mp-756018/BaMgO2/anharm

Space group: P3_121 (152)
Link: Materials Project
Download: mp-756018.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3516.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3516.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1588.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1588.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x11, supercell: 2x2x2

../../_images/fig_kappa3053.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1609.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1578.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1577.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1578.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1578.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23334.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3054.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6116.png — (b) Computation time