mp-557384/MgUB2O7/anharm

Space group: Pbcm (57)
Link: Materials Project
Download: mp-557384.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8427.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8427.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3433.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3433.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x7x9, supercell: 2x1x1

../../_images/fig_kappa6493.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3476.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3401.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3400.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3401.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3400.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28189.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6494.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14788.png — (b) Computation time