mp-7523/Th2TeN2/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-7523.tar.gz

Harmonic properties

../../_images/fig_bandos_pr4567.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo4567.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1967.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1967.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa3767.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1994.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1956.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1955.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1956.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1956.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24379.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3768.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times8136.png — (b) Computation time