mp-557998/Dy3SiCuS7/anharm

Space group: P6_3 (173)
Link: Materials Project
Download: mp-557998.tar.gz

Equation of state

../../_images/fig_bm4210.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8240.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11588.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo8240.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3371.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3371.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x13, supercell: 1x1x2

../../_images/fig_kappa6380.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3415.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Force constants

../../_images/fig_fc28002.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6381.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14492.png — (b) Computation time