mp-582753/Tl2Te/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-582753.tar.gz

Equation of state

../../_images/fig_bm3453.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6505.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6505.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2662.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2662.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x2, supercell: 1x1x1

../../_images/fig_kappa5060.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2698.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 1x2x1 — q-mesh: 8x8x2, supercell: 1x2x1

../../_images/fig_kappa5061.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2699.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2638.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2637.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2638.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2637.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26295.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5062.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11699.png — (b) Computation time