Magnetically Induced Phonon Anisotropy inZnCr2O4from First Principles

Craig J. Fennie, Karin M. Rabe
2006 Physical Review Letters  
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr_2O_4 from first-principles. By mapping the first-principles phonon calculations onto a Heisenberg-like model, we developed a method to calculate exchange derivatives and subsequently the spin-phonon couping parameter from first-principles. All calculations were performed within LSDA+U.
doi:10.1103/physrevlett.96.205505 pmid:16803185 fatcat:36qa7m3qindurjquifrcykpsqm