mp-22969-2/PbIF/anharm

Space group: P4/nmm (129)
Link: Materials Project
Download: mp-22969-2.tar.gz

Equation of state

../../_images/fig_bm6578.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13161.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13161.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5507.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5507.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x7, supercell: 3x3x2

../../_images/fig_kappa10342.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5572.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5454.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5453.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5454.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5453.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212819.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10343.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22229.png — (b) Computation time