Determining the anisotropic exchange coupling of Cr02 via first-principlesdensity functional theory calculations

H. Sims; S. J. Oset; W. H. ButlerJames M. MacLarenMartijn Marsman

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Determining the anisotropic exchange coupling of Cr02 via first-principlesdensity functional theory calculations

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We report a study of the anisotropic exchange interactions in bulk Cr0_ 2calculated from first principleswithin density functional theory (DFT) W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). Wedetermine the exchange coupling energies, using both the experimental lattice parameters and those obtainedwithin DFT, within a modified Heisenberg model Hamiltonian in two ways. We employ a supercell method inwhich certain spins within a cell are rotated and the energy dependence is calculated and a spin-spiral methodthat modifies the periodic boundary conditions of the problem to allow for an overall rotation of the spinsbetween unit cells. Using the results from each of these methods, we calculate the spin-wave stiffness constantD from the exchange energies using the magnon dispersion relation. We employ a Monte Carlo method todetermine the DFT-predicted Curie temperature from these calculated energies and compare with acceptedvalues. Finally, we offer an evaluation of the accuracy of the DFT-based methods and suggest implications ofthe competing ferromagnetic and antiferromagnetic interactions.

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《Physical review, B. Condensed matter and materials physics》 |2010年第22期|224436:1-224436:9|共9页
作者
H. Sims; S. J. Oset; W. H. ButlerJames M. MacLarenMartijn Marsman;
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作者单位

Center for Materials for Information Technology and Department of Physics, University of Alabama, Tuscaloosa, Alabama 35487, USA;

Tulane University, New Orleans, Louisiana 70118, USA;

Institut fur Materialphysik and Center for Computational Material Science, Universitat Wien, Sensengasse 8, A-1090 Vienna, Austria;

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正文语种英语
中图分类物理学;
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anisotropic; rotated; Hamiltonian;

Determining the anisotropic exchange coupling of Cr02 via first-principlesdensity functional theory calculations

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