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          Institute: MPI für Chemische Physik fester Stoffe     Collection: publications 2002     Display Documents



ID: 18611.0, MPI für Chemische Physik fester Stoffe / publications 2002
Calculation of exchange integrals in transition metals oxides using the LDA+U approach
Authors:Yaresko, A.; Hayn, R.; Perlov, A.; Rosner, H.; Thalmeier, P.
Language:English
Date of Publication (YYYY-MM-DD):2002-03
Title of Journal:Physica B
Journal Abbrev.:Physica B
Volume:312
Start Page:619
End Page:621
Review Status:Peer-review
Audience:Not Specified
Abstract / Description: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.
Free Keywords:exchange integrals; cuprates; vanadates
Comment of the Author/Creator:Date: 2002, MAR
External Publication Status:published
Document Type:Article
Communicated by:Ina Wanschura
Affiliations:MPI für chemische Physik fester Stoffe
External Affiliations:MPI Chem Phys Solids, Nothnitzer Str 40, D-01887 Dresden,; Germany; MPI Chem Phys Solids, D-01887 Dresden, Germany; Inst Solid State & Mat Res, D-01171 Dresden, Germany; MPI Phys Complex Syst, D-01187 Dresden, Germany; Univ Calif Davis, Dept Phys, Davis, CA 95616 USA
Identifiers:ISI:000175871000229 [ID No:1]
ISSN:0921-4526 [ID No:2]
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