mp-28797/YHSe/anharm

Space group: P-6m2 (187)
Link: Materials Project
Download: mp-28797.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11637.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11637.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4845.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4845.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 19x19x19, supercell: 4x4x3

../../_images/fig_kappa9134.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4901.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4796.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4795.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4796.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4795.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211349.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9135.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19799.png — (b) Computation time