mp-1103067/FePSe/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-1103067.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16560.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16559.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7185.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7185.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x12, supercell: 2x3x2

../../_images/fig_kappa13548.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7271.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7119.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7118.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7119.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7118.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216135.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13549.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27101.png — (b) Computation time