Phonon Hall effect with first-principles calculations

Anisotropic spin Hall effect from first principles.

We report on first principles calculations of the anisotropy of the intrinsic spin Hall conductivity (SHC) in nonmagnetic hcp metals and in antiferromagnetic Cr. For most of the metals of this study we find large anisotropies. We derive the general relation between the SHC vector and the direction of spin polarization and discuss its consequences for hcp metals. Especially, it is predicted that...

Phonon anharmonicity of rutile SnO2 studied by Raman spectrometry and first principles calculations of the kinematics of phonon-phonon interactions

Raman spectra of rutile tin dioxide (SnO2) were measured at temperatures from 83 to 873 K. The pure anharmonicity from phonon-phonon interactions was found to be large and comparable to the quasiharmonicity. First-principles calculations of phonon dispersions were used to assess the kinematics of three-phonon and four-phonon processes. These kinematics were used to generate Raman peak widths an...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Valley Hall effect in disordered monolayer MoS2 from first principles

Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations

In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the forcedisplacement data from density functional theory calculations. Phonon dispersion is calculated from dynamical matrix constructed using the harmonic force constants and phonon relaxation times are calculated...