mp-9673-2/K2NiAs2/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-9673-2.tar.gz

Equation of state

../../_images/fig_bm399.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1186.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1099.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1186.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all737.png — (a) Grüneisen parameters

../../_images/fig_gruneisen737.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x13x9, supercell: 2x3x2

../../_images/fig_kappa1439.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size746.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 3x3x2 — q-mesh: 11x13x9, supercell: 3x3x2

../../_images/fig_kappa1440.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size747.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime734.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates733.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency734.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp734.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21052.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1441.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1779.png — (b) Computation time