mp-7471-2/Li3AuO3/anharm

Space group: P4_2/mnm (136)
Link: Materials Project
Download: mp-7471-2.tar.gz

Equation of state

../../_images/fig_bm2271.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4557.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6379.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo4557.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1958.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1958.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x3 — q-mesh: 7x7x19, supercell: 2x2x3

../../_images/fig_kappa3750.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1985.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1947.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1946.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1947.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1947.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24369.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times8112.png — (a) Computation time