mp-768303/DyNbO4/anharm

Space group: I4_1/amd (141)
Link: Materials Project
Download: mp-768303.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2827.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2827.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1395.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1395.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 1x1x2

../../_images/fig_kappa2691.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1411.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1385.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1384.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1385.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1385.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc22648.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2692.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times4765.png — (b) Computation time