mp-29274-2/P2PdO6/anharm

Space group: Pmna (53)
Link: Materials Project
Download: mp-29274-2.tar.gz

Equation of state

../../_images/fig_bm5603.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11472.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11472.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4755.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4755.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x15x16, supercell: 1x2x3

../../_images/fig_kappa8974.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4813.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 1x3x3 — q-mesh: 5x15x16, supercell: 1x3x3

../../_images/fig_kappa8975.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4814.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4710.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4709.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4710.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4709.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211187.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8976.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19553.png — (b) Computation time