mp-754283-2/HoHO2/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-754283-2.tar.gz

Equation of state

../../_images/fig_bm1866.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3835.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5086.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo3835.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1732.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1732.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x20x14, supercell: 1x3x3

../../_images/fig_kappa3330.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1757.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 1x4x3 — q-mesh: 6x20x14, supercell: 1x4x3

../../_images/fig_kappa3331.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1758.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1722.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1721.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1722.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1722.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23649.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa3332.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times6631.png — (b) Computation time