mp-752910/Na3BiO4/anharm

Space group: Cmmm (65)
Link: Materials Project
Download: mp-752910.tar.gz

Equation of state

../../_images/fig_bm1944.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3963.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5272.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo3963.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1787.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1787.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x22, supercell: 2x1x3

../../_images/fig_kappa3433.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1815.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1777.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1776.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1777.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1777.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23776.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3434.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6863.png — (b) Computation time