mp-1714/FeSi2/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-1714.tar.gz

Equation of state

../../_images/fig_bm45.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr210.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo210.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all135.png — (a) Grüneisen parameters

../../_images/fig_gruneisen135.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x9, supercell: 1x2x1

../../_images/fig_kappa262.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size136.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime134.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates133.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency134.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp134.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2194.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa263.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times348.png — (b) Computation time