mp-867133/Ba2Sc2O5/anharm

Space group: P4/mmm (123)
Link: Materials Project
Download: mp-867133.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1306.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1306.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all806.png — (a) Grüneisen parameters

../../_images/fig_gruneisen806.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x8, supercell: 2x2x2

../../_images/fig_kappa1565.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size815.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime800.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates799.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency800.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp800.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21167.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1566.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1963.png — (b) Computation time