mp-570974/BeCl2/anharm

Space group: I4_1/acd (142)
Link: Materials Project
Download: mp-570974.tar.gz

Equation of state

../../_images/fig_bm3682.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6881.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9864.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo6881.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2842.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2842.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x1 — q-mesh: 7x7x7, supercell: 2x2x1

../../_images/fig_kappa5395.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2883.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2818.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2817.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2818.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2817.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26662.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times12348.png — (a) Computation time