mp-1079666-2/Ba2CdAs2/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-1079666-2.tar.gz

Equation of state

../../_images/fig_bm7806.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16948.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21257.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16947.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7423.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7423.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 4x1x2 — q-mesh: 10x10x11, supercell: 4x1x2

../../_images/fig_kappa14000.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7510.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7356.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7355.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7356.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7355.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216500.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times27628.png — (a) Computation time