mp-6841-2/Ba4NaCuC2O10/anharm

Space group: I-42m (121)
Link: Materials Project
Download: mp-6841-2.tar.gz

Equation of state

../../_images/fig_bm3263.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6186.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9056.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo6186.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2510.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2510.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x3x1 — q-mesh: 11x11x11, supercell: 3x3x1

../../_images/fig_kappa4775.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2542.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2492.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2491.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2492.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2491.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25977.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times11265.png — (a) Computation time