Parameters of the Effective SingletTriplet Model for Band Structure of HighT_c Cuprates.pdf

Parameters of the Effective Singlet-Triplet Model for Band Structure of High-Tc Cuprates by Different Approaches M.M. Korshunov,∗ V.A. Gavrichkov, and S.G. Ovchinnikov L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036 Krasnoyarsk, Russia 4 0 Z.V. Pchelkina, I.A. Nekrasov, M.A. Korotin, and V.I. Anisimov 0 Institute of Metal Physics, Ural Branch of Russian Academy of Sciences, 620219 Ekaterinburg GSP-170, Russia 2 (Dated: February 2, 2008) b The present paper covers the problem of parameters determination for High-Tc superconductive e F copper oxides. Different approaches, ab initio LDA and LDA+U calculations and Generalized Tight- Binding (GTB) method for strongly correlated electron systems, are used to calculate hopping and exchange parameters of the effective singlet-triplet model for CuO -layer. The resulting parameters 6 2 1 are in remarkably good agreement with each other and with parameters extracted from experiment. This set of parameters is proposed for proper quantitative description of physics of hole doped ] n High-Tc cuprates in the framework of effective models. o c PACS numbers: 74.72.h; 74.20.z; 74.25.Jb; 31.15.Ar - r p I. INTRODUCTION parameters of the effective singlet-triplet t − J model for u s hole doped H