mp-28108-2/Na4SnTe4/anharm

Space group: P2_12_12_1 (19)
Link: Materials Project
Download: mp-28108-2.tar.gz

Equation of state

../../_images/fig_bm5704.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11696.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15694.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo11696.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4881.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4881.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x4, supercell: 2x2x1

../../_images/fig_kappa9202.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4937.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4832.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4831.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4832.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4831.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211407.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9203.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19881.png — (b) Computation time