mp-8621-2/K2PtSe2/anharm

Space group: Immm (71)
Link: Materials Project
Download: mp-8621-2.tar.gz

Equation of state

../../_images/fig_bm753.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1858.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1881.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1858.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1059.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1059.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 4x2x2 — q-mesh: 14x14x14, supercell: 4x2x2

../../_images/fig_kappa2047.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1070.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1050.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1049.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1050.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1050.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21681.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times2844.png — (a) Computation time