mp-9059-2/KLi6TaO6/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-9059-2.tar.gz

Equation of state

../../_images/fig_bm472.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1351.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1351.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all832.png — (a) Grüneisen parameters

../../_images/fig_gruneisen832.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 1x1x2

../../_images/fig_kappa1615.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size841.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 13x13x13, supercell: 2x2x2

../../_images/fig_kappa1616.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size842.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime826.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates825.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency826.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp826.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21206.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1617.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2033.png — (b) Computation time