mp-985831/HfSe2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-985831.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1118.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1118.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all682.png — (a) Grüneisen parameters

../../_images/fig_gruneisen682.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x12, supercell: 4x4x3

../../_images/fig_kappa1331.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size691.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime680.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates679.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency680.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp680.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2984.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1332.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1679.png — (b) Computation time