mp-555048-2/NaAlCdF6/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-555048-2.tar.gz

Equation of state

../../_images/fig_bm4456.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8822.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8822.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3549.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3549.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x19x7, supercell: 1x3x1

../../_images/fig_kappa6707.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3593.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 1x3x2 — q-mesh: 5x19x7, supercell: 1x3x2

../../_images/fig_kappa6708.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3594.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3516.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3515.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3516.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3515.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28583.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6709.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times15475.png — (b) Computation time