mp-675106/TmPaO4/anharm

Space group: I4_1/amd (141)
Link: Materials Project
Download: mp-675106.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5206.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5206.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2174.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2174.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 2x2x1

../../_images/fig_kappa4163.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2205.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2160.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2159.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2160.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2160.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25011.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4164.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times9359.png — (b) Computation time