mp-22897-2/HgCl/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-22897-2.tar.gz

Equation of state

../../_images/fig_bm6565.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13127.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13127.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5487.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5487.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 15x15x15, supercell: 3x3x2

../../_images/fig_kappa10303.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5552.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon, supercell 4x4x2 — q-mesh: 15x15x15, supercell: 4x4x2

../../_images/fig_kappa10304.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5553.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5435.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5434.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5435.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5434.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3330.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10305.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22183.png — (b) Computation time