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R. Lizárraga, S. Ronneteg, R. Berger, A. Bergmann, P. Mohn, O. Eriksson, L. Nordström:
"Theoretical and experimental study of the magnetic structure of TlCo₂Se₂";
Physical Review B, 70 (2004), 024407-1 - 024407-7.

The magnetic properties of TlCo2Se2 are investigated by means of single-crystal neutron diffraction experiments
and first principles calculations. The previous suggestion of a noncollinear incommensurate magnetic
structure based on powder neutron diffraction data is confirmed by single-crystal diffraction. Our theoretical
calculations find that TlCo2Se2 adopts an antiferromagnetic ordering. The magnetism is dominated by the
contribution from the Co atoms, where the magnetic moments are arranged ferromagnetically within the ab
plane. The magnetic moments from experiments are reproduced very well by our theoretical calculations. The
origin of the magnetic ordering is analyzed by a detailed inspection of the energy band structure and the Fermi
surface. The small calculated energy difference s<0.1 mRyd between the two magnetic arrangements, the
experimental noncollinear and the antiferromagnetic, is viewed as the most likely origin of this discrepancy.
The influence of nonstoichiometric samples on the magnetic state is also argued to be a possible source for the
observed small discrepancy between experiment and theory.
DOI: 10.1103/PhysRevB.70.024407 PACS number(s): 75.50.2y, 71.20.Be, 71.15.Mb

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