mp-1194184-2/Rb2PtC4I2N4/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-1194184-2.tar.gz

Equation of state

../../_images/fig_bm7687.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15859.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20270.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo15858.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6865.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6865.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 9x7x8, supercell: 2x2x2

../../_images/fig_kappa12929.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6945.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6799.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6798.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6799.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6798.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215454.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times26138.png — (a) Computation time