mp-602/Te2Mo/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-602.tar.gz

Harmonic properties

../../_images/fig_bandos_pr411.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo411.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all282.png — (a) Grüneisen parameters

../../_images/fig_gruneisen282.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 21x21x5, supercell: 5x5x1

../../_images/fig_kappa552.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size285.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime281.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates280.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency281.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp281.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2341.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa553.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times644.png — (b) Computation time