mp-12904/HoAgTe2/anharm

Space group: P-42_1m (113)
Link: Materials Project
Download: mp-12904.tar.gz

Equation of state

../../_images/fig_bm7675.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15723.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20085.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo15722.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6807.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6807.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x3x3 — q-mesh: 10x10x15, supercell: 3x3x3

../../_images/fig_kappa12823.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6887.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6741.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6740.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6741.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6740.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215318.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times25904.png — (a) Computation time