Magnetically Induced Phonon Anisotropy inZnCr2O4from First Principles

First-principles theory of magnetically induced ferroelectricity in TbMnO3

We study the polarization induced via spin-orbit interaction by a magnetic cycloidal order in orthorhombic TbMnO3 using first-principle methods. The case of magnetic spiral lying in the bc plane is analyzed, in which the pure electronic contribution to the polarization is shown to be small. We focus our attention on the lattice-mediated contribution, and study it’s dependence on the Coulomb int...

Phonon thermal transport in Bi2Te3 from first principles

First-principles study of phonon linewidths in noble metals

Phonon lifetimes in Cu, Ag, and Au at low and high temperatures were calculated along high symmetry directions using density functional theory combined with second-order perturbation theory. Both harmonic and third-order anharmonic force constants were computed using a supercell small displacement method, and the two-phonon densities of states were calculated for all three-phonon processes cons...

Phonon-assisted optical absorption in silicon from first principles.

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indi...

State-tracking first-principles determination of magnetocrystalline anisotropy.