mp-5459/Nd2TeO2/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-5459.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9978.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9978.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3995.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3995.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 15x15x15, supercell: 3x3x1

../../_images/fig_kappa7534.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4048.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3957.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3956.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3957.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3956.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29731.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7535.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17331.png — (b) Computation time