mp-8727-2/Ba4PtO6/anharm

Space group: R-3c (167)
Link: Materials Project
Download: mp-8727-2.tar.gz

Equation of state

../../_images/fig_bm775.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1906.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1906.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1085.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1085.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x9, supercell: 1x1x1

../../_images/fig_kappa2093.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1096.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1076.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1075.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1076.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1076.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21729.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2094.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2897.png — (b) Computation time