mp-5416-2/Na2SeO3/anharm

Space group: P2_1/c (14)
Link: Materials Project
Download: mp-5416-2.tar.gz

Equation of state

../../_images/fig_bm4976.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9965.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9965.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3992.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3992.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x7x10, supercell: 3x1x2

../../_images/fig_kappa7527.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4044.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 3x2x2 — q-mesh: 14x7x10, supercell: 3x2x2

../../_images/fig_kappa7528.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4045.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3954.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3953.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3954.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3953.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc29718.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7529.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17311.png — (b) Computation time