mp-1040989/CaTi2Cu2O8/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-1040989.tar.gz

Harmonic properties

../../_images/fig_bandos_pr17196.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo17195.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7535.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7535.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x8x5, supercell: 2x1x1

../../_images/fig_kappa14213.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7624.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7467.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7466.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7467.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7466.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216737.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa14214.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times28074.png — (b) Computation time