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

ID: 18610.0, MPI für Chemische Physik fester Stoffe / publications 2002
Exchange integrals of Sr2CuO2Cl2 and Ba2Cu3O4Cl2 from LDA+U calculations
Authors:Yaresko, A. N.; Perlov, A. Y.; Hayn, R.; Rosner, H.
Date of Publication (YYYY-MM-DD):2002-03-15
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Issue / Number:11
Start Page:115111
End Page:115111
Sequence Number of Article:115111
Review Status:Peer-review
Audience:Not Specified
Abstract / Description:The LDA+U method is used to calculate exchange integrals in strongly correlated cuprate compounds. We distinguish two approaches. The first one compares directly the total energies of different collinear spin arrangements with the corresponding ones of Heisenberg-like models. The second approach maps the energy of noncollinear spin-spiral states to the mean-field solutions of the effective spin Hamiltonian. Both approaches are applied to Sr2CuO2Cl2 which can be described with good accuracy by a two-dimensional Heisenberg model with only nearest-neighbor exchange. It is shown that the consideration of quantum fluctuations improves the resulting exchange integrals. The variation of the results with U and the difference between the two approaches are small. Both methods have also been applied to Ba2Cu3O4Cl2 which has two coupled antiferromagnetic spin systems. The coupling between the two subsystems has been shown to be larger than previously estimated.
Comment of the Author/Creator:Date: 2002, MAR 15
External Publication Status:published
Document Type:Article
Communicated by:Ina Wanschura
Affiliations:MPI für chemische Physik fester Stoffe
External Affiliations:Max Planck Inst Chem Phys Solids, Nothnitzer Str 40, D-01187; Dresden, Germany; Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany; Max Planck Inst Phys Complex Syst, D-01187 Dresden, Germany; Inst Solid State & Mat Res, D-01171 Dresden, Germany; Univ Calif Davis, Dept Phys, Davis, CA 95616 USA; Ukrainian Acad Sci, Inst Met Phys, UA-252680 Kiev, Ukraine
Identifiers:ISI:000174548400049 [ID No:1]
ISSN:0163-1829 [ID No:2]
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