mp-1180484/MnAgO4/anharm

Space group: Imma (74)
Link: Materials Project
Download: mp-1180484.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16137.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16136.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6995.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6995.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x12x9, supercell: 1x2x2

../../_images/fig_kappa13170.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7077.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6929.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6928.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6929.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6928.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215732.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13171.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26537.png — (b) Computation time