mp-18199/Sr3TaAs3O/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-18199.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13807.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18202.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo13807.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5820.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5820.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x6x5, supercell: 2x2x1

../../_images/fig_kappa10945.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5892.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5764.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5763.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5764.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5763.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213435.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10946.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23156.png — (b) Computation time