Influence of magnetic interaction on lattice dynamics of FeBO3

The lattice dynamics of the antiferromagnetic FeBO3 crystal has been calcul ated by ab initio density-functional theory and measured by nuclear inelast ic absorption spectroscopy. The calculations for the antiferromagnetic phas e reproduce the experimental lattice parameters of the unit cell and provid e phonon dispersion relations which agree well with the measured partial de nsity of phonon states for the Fe atoms. Calculations for the nonmagnetic c onfiguration lead to a smaller crystal volume and drastically higher phonon frequencies for the Fe atoms.