mp-1191803-2/Ag5TePO4/anharm

Space group: P4/nmm (129)
Link: Materials Project
Download: mp-1191803-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15750.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15749.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6821.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6821.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x9, supercell: 2x2x1

../../_images/fig_kappa12848.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6901.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6755.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6754.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6755.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6754.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215345.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12849.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25938.png — (b) Computation time