mp-28007-2/BaHgS2/anharm

Space group: Pmc2_1 (26)
Link: Materials Project
Download: mp-28007-2.tar.gz

Equation of state

../../_images/fig_bm5863.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11999.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16056.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo11999.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5002.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5002.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 4x2x2 — q-mesh: 17x5x9, supercell: 4x2x2

../../_images/fig_kappa9428.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5061.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4952.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4951.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4952.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4951.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211702.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times20343.png — (a) Computation time