mp-13986-2/Li2PtF6/anharm

Space group: P4_2/mnm (136)
Link: Materials Project
Download: mp-13986-2.tar.gz

Equation of state

../../_images/fig_bm7538.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15028.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15027.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6459.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6459.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x7, supercell: 2x2x2

../../_images/fig_kappa12148.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6536.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6393.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6392.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6393.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6392.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214645.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12149.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24869.png — (b) Computation time