mp-2706/SnF4/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-2706.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13247.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13247.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5560.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5560.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x17, supercell: 3x3x1

../../_images/fig_kappa10443.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5624.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5505.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5504.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5505.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5504.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212893.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10444.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22350.png — (b) Computation time