mp-540615/Nb3Se5Cl7/anharm

Space group: P2_1/m (11)
Link: Materials Project
Download: mp-540615.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9684.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9684.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3866.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3866.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x5x8, supercell: 2x1x2

../../_images/fig_kappa7284.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3914.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3830.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3829.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3830.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3829.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29445.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7285.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times16856.png — (b) Computation time