mp-17968-2/Na2CaV4O12/anharm

Space group: P4/nbm (125)
Link: Materials Project
Download: mp-17968-2.tar.gz

Equation of state

../../_images/fig_bm7060.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14093.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18483.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo14093.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5975.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5975.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x3 — q-mesh: 6x6x14, supercell: 2x2x3

../../_images/fig_kappa11249.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6053.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5918.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5917.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5918.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5917.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213721.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times23573.png — (a) Computation time