mp-252-2/BeTe/anharm

Space group: F-43m (216)
Link: Materials Project
Download: mp-252-2.tar.gz

Equation of state

../../_images/fig_bm92.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr353.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo353.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all243.png — (a) Grüneisen parameters

../../_images/fig_gruneisen243.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 20x20x20, supercell: 2x2x2

../../_images/fig_kappa478.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size246.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime242.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates241.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency242.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp242.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc360.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa479.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times561.png — (b) Computation time