mp-757375-2/Ti2Sn3O10/anharm

Space group: Cmm2 (35)
Link: Materials Project
Download: mp-757375-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3149.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3149.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1473.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1473.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x4, supercell: 2x1x1

../../_images/fig_kappa2836.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1489.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1463.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1462.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1463.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1463.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22968.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2837.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times5451.png — (b) Computation time