mp-545529/NdBi2ClO4/anharm

Space group: P4/mmm (123)
Link: Materials Project
Download: mp-545529.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9378.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9378.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3734.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3734.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x18x8, supercell: 3x3x2

../../_images/fig_kappa7047.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3783.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3699.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3698.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3699.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3698.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29140.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7048.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16345.png — (b) Computation time