Zone-Center Dynamical Matrix in Magnetoelectrics

Details Zone-Center Dynamical Matrix in Magnetoelectrics Zone-Center Dynamical Matrix in Magnetoelectrics

2011-10-17

arxiv.org/abs/1110.3732v3

Phys. Rev. B 84, 214428 (2011)

Physics

Condensed Matter

Materials Science

7 pages, no figure. One page added in v2, prompted by a Referee

Scientific paper

10.1103/PhysRevB.84.214428

In ordinary dielectrics the dynamical matrix at the zone center in general is a nonanalytic function of degree zero in the wavevector q. Its expression (for a crystal of arbitrary symmetry) is well known and is routinely implemented in first principle calculations. The nonanalytic behavior occurs in polar crystals and owes to the coupling of the macroscopic electric field E to the lattice. In magnetoelectric crystals both electric and magnetic fields, E and H, are coupled to the lattice, formally on equal footing. We provide the general expression for the zone center dynamical matrix in a magnetoelectric, where the E and H couplings are accounted for in a symmetric way. As in the ordinary case, the dynamical matrix is a nonanalytic function of degree zero in q, and is exact in the harmonic approximation. For the sake of completeness, we address other issues, and in particular we solve a problem which might arise in first-principle implementations, where-differently than here-the basic fields are E and B (not H).

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