mp-4757/KReO4/anharm

Space group: I4_1/a (88)
Link: Materials Project
Download: mp-4757.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10133.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10133.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4080.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4080.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 2x2x1

../../_images/fig_kappa7695.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4135.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4042.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4041.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4042.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4041.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29885.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7696.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17564.png — (b) Computation time