Physics – Condensed Matter – Materials Science
Scientific paper
2006-02-21
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevLett.96.205505
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr$_2$O$_4$ 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.
Fennie Craig J.
Rabe Karin M.
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