Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
1997-05-15
Physics
Condensed Matter
Strongly Correlated Electrons
5 pages (2 tables included), 4 ps-figures
Scientific paper
10.1103/PhysRevB.57.13660
Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional Cu_B atoms in the planes. Within the LDA, metallic behavior is found with two bands crossing the Fermi surface (FS). These bands are built mainly from Cu 3d_{x^2-y^2} and O 2p_{x,y} orbitals, and a corresponding tight-binding (TB) model has been parameterized. All orbitals can be subdivided in two sets corresponding to the A- and B-subsystems, respectively, the coupling between which is found to be small. To describe the experimentally observed antiferromagnetic insulating state, we propose an extended Hubbard model with the derived TB parameters and local correlation terms characteristic for cuprates. Using the derived parameter set we calculate the exchange integrals for the Cu_3O_4 plane. The results are in quite reasonable agreement with the experimental values for the isostructural compound Sr_2Cu_3O_4Cl_2.
Hayn Roland
Rosner Helge
Schulenburg J/"org
No associations
LandOfFree
Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-318289