mp-8311/Si3NiP4/anharm

Space group: I-42m (121)
Link: Materials Project
Download: mp-8311.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1782.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1782.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1012.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1012.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 3x3x1

../../_images/fig_kappa1961.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1023.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1004.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1003.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1004.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1004.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21611.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1962.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2727.png — (b) Computation time