mp-696949-2/Li3TeHO4/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-696949-2.tar.gz

Equation of state

../../_images/fig_bm2447.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4934.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6891.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo4934.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2101.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2101.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x2x2 — q-mesh: 13x11x11, supercell: 3x2x2

../../_images/fig_kappa4031.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2133.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2088.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2087.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2088.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2088.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24743.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times8757.png — (a) Computation time