mp-18233-2/Na5VO5/anharm

Space group: Pbcm (57)
Link: Materials Project
Download: mp-18233-2.tar.gz

Equation of state

../../_images/fig_bm6913.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13816.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13816.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5827.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5827.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x4x10, supercell: 2x1x1

../../_images/fig_kappa10959.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5899.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5771.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5770.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5771.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5770.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213444.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10960.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23172.png — (b) Computation time