mp-756103-2/Y2HgO4/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-756103-2.tar.gz

Equation of state

../../_images/fig_bm1735.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3532.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4733.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo3532.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1590.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1590.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x3x2 — q-mesh: 13x13x9, supercell: 1x3x2

../../_images/fig_kappa3057.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1611.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1580.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1579.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1580.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1580.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23350.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times6152.png — (a) Computation time