mp-8335-2/Ba2ZrO4/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-8335-2.tar.gz

Equation of state

../../_images/fig_bm710.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1786.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1811.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1786.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1015.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1015.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 4x4x1 — q-mesh: 14x14x14, supercell: 4x4x1

../../_images/fig_kappa1966.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1026.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1007.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1006.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1007.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1007.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21615.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times2736.png — (a) Computation time