mp-17006-2/SmTlMo2O8/anharm

Space group: P4/nnc (126)
Link: Materials Project
Download: mp-17006-2.tar.gz

Equation of state

../../_images/fig_bm7091.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14157.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18552.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14157.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6011.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6011.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x7, supercell: 2x2x1

../../_images/fig_kappa11313.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6088.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 11x11x7, supercell: 2x2x2

../../_images/fig_kappa11314.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6089.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5952.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5951.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5952.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5951.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213785.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11315.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23670.png — (b) Computation time