mp-390/TiO2/anharm

Space group: I4_1/amd (141)
Link: Materials Project
Download: mp-390.tar.gz

Equation of state

../../_images/fig_bm106.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr376.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo376.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all258.png — (a) Grüneisen parameters

../../_images/fig_gruneisen258.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x17, supercell: 3x3x1

../../_images/fig_kappa508.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size261.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime257.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates256.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency257.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp257.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2311.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa509.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times599.png — (b) Computation time