mp-754004/TmHO2/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-754004.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3778.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5031.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo3778.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1699.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1699.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x21x14, supercell: 1x3x3

../../_images/fig_kappa3266.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1723.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1689.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1688.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1689.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1689.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23593.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3267.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6548.png — (b) Computation time