mp-861460-2/AcInTe2/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-861460-2.tar.gz

Equation of state

../../_images/fig_bm694.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1757.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1772.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1757.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all999.png — (a) Grüneisen parameters

../../_images/fig_gruneisen999.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon, supercell 3x3x3 — q-mesh: 14x14x14, supercell: 3x3x3

../../_images/fig_kappa1936.png — (a) Temperature-dependent lattice thermal conductivity

Force constants

../../_images/fig_fc3168.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times2683.png — (a) Computation time