mp-760482-2/F2/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-760482-2.tar.gz

Equation of state

../../_images/fig_bm1238.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2907.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2907.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1424.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1424.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 23x23x11, supercell: 2x4x2

../../_images/fig_kappa2750.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1440.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1414.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1413.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1414.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1414.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22727.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2751.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4913.png — (b) Computation time