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Calculation of exchange integrals in transition metals oxides using the LDA+U approach

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Yaresko,  A.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Rosner,  H.
Helge Rosner, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Thalmeier,  P.
Peter Thalmeier, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Yaresko, A., Hayn, R., Perlov, A., Rosner, H., & Thalmeier, P. (2002). Calculation of exchange integrals in transition metals oxides using the LDA+U approach. Physica B, 312, 619-621. doi:10.1016/S0921-4526(01)01480-6.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0015-31A5-5
Abstract
We propose a method of the calculation of effective exchange coupling constants between the magnetic ions in transition metal oxides based on the mapping of the energy of noncollinear spin-spiral states calculated with the LDA + U method to the mean-field solutions of the effective spin Hamiltonian. The approach is applied to Sr2CuO2Cl2 which can be described with good accuracy by a 2D Heisenberg model with only nearest- neighbor exchange. The same method is also used to determine the exchange constants in the charge ordered low-temperature phase of NaV2O5. (C) 2002 Elsevier Science B.V. All rights reserved.