mp-863260/SrMg2As2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-863260.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1511.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1511.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all918.png — (a) Grüneisen parameters

../../_images/fig_gruneisen918.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x10, supercell: 2x3x2

../../_images/fig_kappa1783.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size928.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime911.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates910.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency911.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp911.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21358.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1784.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2256.png — (b) Computation time