mp-22965/BiTeI/anharm

Space group: P3m1 (156)
Link: Materials Project
Download: mp-22965.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13155.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13155.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5506.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5506.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 17x17x11, supercell: 4x4x3

../../_images/fig_kappa10340.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5571.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5453.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5452.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5453.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5452.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3342.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10341.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22222.png — (b) Computation time