Application of the new LDA+GTB method for the band structure calculation of n-type cuprates

• Published in: Physica. B, Condensed matter Vol. 378; pp. 459 - 460
• Main Authors: Korshunov, M.M., Ovchinnikov, S.G., Gavrichkov, V.A., Nekrasov, I.A., Pchelkina, Z.V., Anisimov, V.I.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2006
• Subjects: n-type cuprates; Strongly correlated electron systems; Superconductivity; Superconductivity; 74.20.−z; Strongly correlated electron systems; 31.15.Ar; n-type cuprates; 74.72.−h; 74.25.Jb
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2006.01.340

A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd 2 CuO 4 . The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd 2 CuO 4 , this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data.