mp-4279-2/CaGe2O5/anharm

Space group: Pbam (55)
Link: Materials Project
Download: mp-4279-2.tar.gz

Equation of state

../../_images/fig_bm5201.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10369.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10369.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4191.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4191.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x8x12, supercell: 2x1x2

../../_images/fig_kappa7900.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4245.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4151.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4150.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4151.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4150.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210114.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7901.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17900.png — (b) Computation time