mp-756564-2/BaYCl5/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-756564-2.tar.gz

Equation of state

../../_images/fig_bm1561.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3323.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3323.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1515.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1515.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x13, supercell: 2x1x2

../../_images/fig_kappa2912.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1533.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 3x1x2 — q-mesh: 8x8x13, supercell: 3x1x2

../../_images/fig_kappa2913.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1534.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1505.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1504.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1505.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1505.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23142.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2914.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times5753.png — (b) Computation time