mp-13971-2/Nd2SeO2/anharm

Space group: P-3m1 (164)
Link: Materials Project
Download: mp-13971-2.tar.gz

Equation of state

../../_images/fig_bm7530.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15011.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15010.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6446.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6446.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 19x19x10, supercell: 3x3x2

../../_images/fig_kappa12122.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6523.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6380.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6379.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6380.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6379.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214628.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12123.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24850.png — (b) Computation time