mp-5425/RbCuC2/anharm

Space group: P4_2/mmc (131)
Link: Materials Project
Download: mp-5425.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9968.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9968.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3993.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3993.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x8, supercell: 3x3x2

../../_images/fig_kappa7530.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4046.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3955.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3954.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3955.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3954.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29721.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7531.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17314.png — (b) Computation time