mp-7955-2/Li3Sb/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-7955-2.tar.gz

Equation of state

../../_images/fig_bm2199.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4397.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6144.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo4397.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1893.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1893.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 4x4x2 — q-mesh: 16x16x9, supercell: 4x4x2

../../_images/fig_kappa3626.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1920.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1882.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1881.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1882.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1882.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24210.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times7820.png — (a) Computation time