mp-1019524-2/Ba3P6N8O6/anharm

Space group: P-3 (147)
Link: Materials Project
Download: mp-1019524-2.tar.gz

Equation of state

../../_images/fig_bm9.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr52.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos53.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo52.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all43.png — (a) Grüneisen parameters

../../_images/fig_gruneisen43.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x10x10, supercell: 2x2x1

../../_images/fig_kappa83.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size44.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 11x10x10, supercell: 2x2x2

../../_images/fig_kappa84.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size45.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime43.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates43.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency43.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp43.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc251.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa85.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times90.png — (b) Computation time