mp-27272-2/Ca3PI3/anharm

Space group: I4_132 (214)
Link: Materials Project
Download: mp-27272-2.tar.gz

Equation of state

../../_images/fig_bm6075.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12317.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16519.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo12317.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5125.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5125.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 7x7x7, supercell: 2x2x2

../../_images/fig_kappa9643.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5184.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5074.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5073.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5074.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5073.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212016.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times20896.png — (a) Computation time