mp-20450-3/YCrB4/anharm

Space group: Pbam (55)
Link: Materials Project
Download: mp-20450-3.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13473.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13473.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5694.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5694.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x6x21, supercell: 2x1x3

../../_images/fig_kappa10700.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5760.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5639.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5638.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5639.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5638.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213109.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10701.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22671.png — (b) Computation time