mp-757-2/Li3As/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-757-2.tar.gz

Equation of state

../../_images/fig_bm138.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr451.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo451.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all306.png — (a) Grüneisen parameters

../../_images/fig_gruneisen306.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x9, supercell: 3x3x2

../../_images/fig_kappa595.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size308.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime304.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates303.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency304.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp304.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2377.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa596.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times691.png — (b) Computation time