mp-20606-2/Tb3In5S12/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-20606-2.tar.gz

Equation of state

../../_images/fig_bm6737.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13489.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17849.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo13489.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5702.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5702.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x18x3, supercell: 1x3x1

../../_images/fig_kappa10716.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5769.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x3x1 — q-mesh: 6x18x3, supercell: 2x3x1

../../_images/fig_kappa10717.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5770.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5647.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5646.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5647.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5646.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213124.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10718.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22697.png — (b) Computation time