mp-17911-2/Ba2ZnO3/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-17911-2.tar.gz

Equation of state

../../_images/fig_bm7045.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14069.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18449.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14069.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5967.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5967.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x6, supercell: 2x1x1

../../_images/fig_kappa11234.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6045.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5910.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5909.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5910.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5909.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213697.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11235.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23533.png — (b) Computation time