mp-1018807/MoSe2/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-1018807.tar.gz

Equation of state

../../_images/fig_bm5.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr35.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo35.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all29.png — (a) Grüneisen parameters

../../_images/fig_gruneisen29.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 23x23x5, supercell: 4x3x1

../../_images/fig_kappa58.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size30.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime29.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates29.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency29.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp29.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc234.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa59.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times64.png — (b) Computation time