mp-13758-3/Nd4Re2O11/anharm

Space group: P4_2/n (86)
Link: Materials Project
Download: mp-13758-3.tar.gz

Equation of state

../../_images/fig_bm7495.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14948.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14947.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6415.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6415.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x5x12, supercell: 1x1x2

../../_images/fig_kappa12063.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6492.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6349.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6348.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6349.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6348.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214565.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12064.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24777.png — (b) Computation time