mp-27618/Na8Ga2O7/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-27618.tar.gz

Equation of state

../../_images/fig_bm5970.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12163.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12163.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5075.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5075.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x6x7, supercell: 2x1x1

../../_images/fig_kappa9552.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5135.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5025.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5024.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5025.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5024.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211864.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9553.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20609.png — (b) Computation time