mp-28741/CuSe3Br/anharm

Space group: Pmna (53)
Link: Materials Project
Download: mp-28741.tar.gz

Equation of state

../../_images/fig_bm5670.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11615.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11615.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4833.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4833.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x15x9, supercell: 1x3x2

../../_images/fig_kappa9116.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4891.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4786.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4785.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4786.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4785.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211327.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9117.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19763.png — (b) Computation time