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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-31A5-5 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0018-066F-F
Genre: Journal Article

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 Creators:
Yaresko, A.1, Author              
Hayn, R., Author
Perlov, A., Author
Rosner, H.2, Author              
Thalmeier, P.3, Author              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Helge Rosner, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863450              
3Peter Thalmeier, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863457              

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Free keywords: exchange integrals; cuprates; vanadates
 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.

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Language(s): eng - English
 Dates: 2002-03
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: eDoc: 18611
ISI: 000175871000229
DOI: 10.1016/S0921-4526(01)01480-6
 Degree: -

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Title: Physica B
  Alternative Title : Physica B
Source Genre: Journal
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Publ. Info: -
Pages: - Volume / Issue: 312 Sequence Number: - Start / End Page: 619 - 621 Identifier: ISSN: 0921-4526