mp-999498/N2/anharm

Space group: I2_13 (199)
Link: Materials Project
Download: mp-999498.tar.gz

Equation of state

../../_images/fig_bm304.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr781.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos686.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo781.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all532.png — (a) Grüneisen parameters

../../_images/fig_gruneisen532.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 3x3x3 — q-mesh: 24x24x24, supercell: 3x3x3

../../_images/fig_kappa1037.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size539.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime530.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates529.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency530.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp530.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2682.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times1176.png — (a) Computation time