mp-28034/Cu2P7/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-28034.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12011.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12011.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5007.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5007.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x5, supercell: 1x2x1

../../_images/fig_kappa9436.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5066.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4957.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4956.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4957.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4956.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211714.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9437.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20358.png — (b) Computation time