mp-570887-2/K2Ag2SnSe4/anharm

Space group: P2/c (13)
Link: Materials Project
Download: mp-570887-2.tar.gz

Equation of state

../../_images/fig_bm3677.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6871.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9850.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo6871.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2834.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2834.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x3x2 — q-mesh: 9x12x6, supercell: 2x3x2

../../_images/fig_kappa5382.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2875.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2810.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2809.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2810.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2809.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26654.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times12329.png — (a) Computation time