mp-8936-2/SnSe/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-8936-2.tar.gz

Equation of state

../../_images/fig_bm611.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1652.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1652.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all971.png — (a) Grüneisen parameters

../../_images/fig_gruneisen971.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x12, supercell: 4x4x2

../../_images/fig_kappa1884.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size982.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime964.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates963.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency964.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp964.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21485.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1885.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2476.png — (b) Computation time