mp-617-2/PtO2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-617-2.tar.gz

Equation of state

../../_images/fig_bm126.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr416.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos389.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo416.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all284.png — (a) Grüneisen parameters

../../_images/fig_gruneisen284.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 5x5x3 — q-mesh: 24x24x17, supercell: 5x5x3

../../_images/fig_kappa555.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size287.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime283.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates282.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency283.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp283.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2346.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times650.png — (a) Computation time