mp-861868/KNaLaTaO5/anharm

Space group: P4/nmm (129)
Link: Materials Project
Download: mp-861868.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1767.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1767.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1004.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1004.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x8, supercell: 2x2x2

../../_images/fig_kappa1945.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1015.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime996.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates995.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency996.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp996.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21598.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1946.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times2699.png — (b) Computation time