mp-10091/KVCu2Se4/anharm

Space group: Ama2 (40)
Link: Materials Project
Download: mp-10091.tar.gz

Harmonic properties

../../_images/fig_bandos_pr501.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo501.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all338.png — (a) Grüneisen parameters

../../_images/fig_gruneisen338.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x9x9, supercell: 2x1x2

../../_images/fig_kappa655.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size340.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime336.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates335.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency336.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp336.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2426.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa656.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times756.png — (b) Computation time