mp-997102-2/KAgO2/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-997102-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr955.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos892.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo955.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all579.png — (a) Grüneisen parameters

../../_images/fig_gruneisen579.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x12, supercell: 2x2x2

../../_images/fig_kappa1128.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size587.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime577.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates576.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency577.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp577.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2846.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1129.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1423.png — (b) Computation time