mp-754212/BaSr2I6/anharm

Space group: P-31m (162)
Link: Materials Project
Download: mp-754212.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3820.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3820.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1722.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1722.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 9x9x10, supercell: 2x2x3

../../_images/fig_kappa3309.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1746.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO) — q-mesh: 9x9x10, supercell: 2x2x3

../../_images/fig_kappa3310.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1747.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1712.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1711.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1712.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1712.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3185.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3311.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6608.png — (b) Computation time