mp-769287/Li2TiS2O/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-769287.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2664.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2664.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1348.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1348.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x5x13, supercell: 2x1x3

../../_images/fig_kappa2597.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1364.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1338.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1337.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1338.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1338.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22485.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2598.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4439.png — (b) Computation time