Volume 56, Number 2, October 2001
|Page(s)||275 - 281|
|Section||Condensed matter: electronic structure, electrical, magnetic, and opticalproperties|
|Published online||01 December 2003|
Influence of magnetic interaction on lattice dynamics of FeBO3
Institute of Nuclear Physics - ul. Radzikowskiego 152, 31-342
2 European Synchrotron Radiation Facility (ESRF) B.P. 220, F-38043 Grenoble Cedex, France
3 Institute for Materials Physics, University of Vienna Sensengasse, 8/12, A-1090 Vienna, Austria
Accepted: 26 July 2001
The lattice dynamics of the antiferromagnetic FeBO3 crystal has been calculated by ab initio density-functional theory and measured by nuclear inelastic absorption spectroscopy. The calculations for the antiferromagnetic phase reproduce the experimental lattice parameters of the unit cell and provide phonon dispersion relations which agree well with the measured partial density of phonon states for the Fe atoms. Calculations for the nonmagnetic configuration lead to a smaller crystal volume and drastically higher phonon frequencies for the Fe atoms.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 63.20.-e – Phonons in crystal lattices / 76.80.+y – Mössbauer effect; other γ-ray spectroscopy
© EDP Sciences, 2001
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