mp-7979/K2PdF6/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-7979.tar.gz

Equation of state

../../_images/fig_bm2204.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4407.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6151.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo4407.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1900.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1900.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x16, supercell: 2x2x3

../../_images/fig_kappa3639.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1927.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1889.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1888.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1889.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1889.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24220.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3640.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times7833.png — (b) Computation time