mp-1018731/HoSI/anharm

Space group: Pmmn (59)
Link: Materials Project
Download: mp-1018731.tar.gz

Harmonic properties

../../_images/fig_bandos_pr31.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo31.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all25.png — (a) Grüneisen parameters

../../_images/fig_gruneisen25.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x13x7, supercell: 4x3x2

../../_images/fig_kappa51.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size26.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime25.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates25.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency25.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp25.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc230.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa52.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times59.png — (b) Computation time