mp-18334/NaHoGeO4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-18334.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13843.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13843.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5845.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5845.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x11x13, supercell: 1x2x2

../../_images/fig_kappa10994.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5918.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5788.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5787.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5788.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5787.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc213471.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10995.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times23214.png — (b) Computation time