mp-760/FeSe2/anharm

Space group: Pnnm (58)
Link: Materials Project
Download: mp-760.tar.gz

Harmonic properties

../../_images/fig_bandos_pr452.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo452.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all307.png — (a) Grüneisen parameters

../../_images/fig_gruneisen307.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x12x20, supercell: 3x2x4

../../_images/fig_kappa597.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size309.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime305.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates304.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency305.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp305.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2378.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa598.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times692.png — (b) Computation time