mp-1180119/NaTiCu3Se4/anharm

Space group: P-43m (215)
Link: Materials Project
Download: mp-1180119.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16134.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16133.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6993.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6993.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 2x2x2

../../_images/fig_kappa13166.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7075.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6927.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6926.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6927.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6926.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215729.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13167.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26532.png — (b) Computation time