mp-29082/Ba5CrN5/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-29082.tar.gz

Equation of state

../../_images/fig_bm5562.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11385.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15375.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo11385.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4716.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4716.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 9x9x7, supercell: 2x2x2

../../_images/fig_kappa8902.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4775.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4672.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4671.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4672.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4671.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211101.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times19424.png — (a) Computation time