mp-707762-2/K2CaH8N12O4/anharm

Space group: Ccce (68)
Link: Materials Project
Download: mp-707762-2.tar.gz

Equation of state

../../_images/fig_bm2153.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4268.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5942.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo4268.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1845.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1845.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x1x2 — q-mesh: 7x7x12, supercell: 1x1x2

../../_images/fig_kappa3537.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1873.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1835.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1834.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1835.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1835.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24081.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times7577.png — (a) Computation time