mp-776894-2/NaTiO2/anharm

Space group: Pbca (61)
Link: Materials Project
Download: mp-776894-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2311.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2311.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1269.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1269.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x5x12, supercell: 2x1x2

../../_images/fig_kappa2441.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1285.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1259.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1258.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1259.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1259.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22132.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2442.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times3760.png — (b) Computation time