mp-23096-2/LuSeClO3/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-23096-2.tar.gz

Equation of state

../../_images/fig_bm6433.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12876.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12876.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5343.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5343.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x8, supercell: 2x2x1

../../_images/fig_kappa10039.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5407.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 10x10x8, supercell: 2x2x2

../../_images/fig_kappa10040.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5408.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5292.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5291.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5292.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5291.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212572.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10041.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21814.png — (b) Computation time