mp-19447-2/Cs2NaVO4/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-19447-2.tar.gz

Equation of state

../../_images/fig_bm6677.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13374.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13374.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5638.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5638.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 2x2x2

../../_images/fig_kappa10593.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5702.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5583.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5582.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5583.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5582.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213014.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10594.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22523.png — (b) Computation time