Magnetically induced phonon anisotropy in ZnCr2O4 from first principles.
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr2O4 within density-functional theory. By mapping local spin density approximation plus Hubbard U (LSDA + U) phonon calculations onto a Heisenberg-like model, we developed a method to calculate exchange derivatives and subsequently the spin-phonon coupling parameter from first principles.
Fennie
Craig J
CJ
Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA.
Rabe
Karin M
KM