mp-560493/Ba2VCu3S6/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-560493.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7502.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7502.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3142.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3142.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x7, supercell: 1x2x1

../../_images/fig_kappa5949.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3183.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3114.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3113.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3114.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3113.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27266.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5950.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times13290.png — (b) Computation time