mp-997041/NaCuO2/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-997041.tar.gz

Harmonic properties

../../_images/fig_bandos_pr941.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo941.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all569.png — (a) Grüneisen parameters

../../_images/fig_gruneisen569.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x15, supercell: 4x1x2

../../_images/fig_kappa1107.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size576.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime567.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates566.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency567.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp567.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2832.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1108.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1406.png — (b) Computation time