LDA + GTB (generalized tight-binding) method for the electronic structure calculations of strongly correlated electron systems: Application for the band structure calculations of p-type cuprates
✍ Scribed by Maxim M. Korshunov; Sergey G. Ovchinnikov
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 238 KB
- Volume
- 460-462
- Category
- Article
- ISSN
- 0921-4534
No coin nor oath required. For personal study only.
✦ Synopsis
Mean-field theory of the non-superconducting phase of the high-T c cuprates is formulated within the effective t-t 0 -t 00 -J model with three-site correlated hoppings. This model with the ab initio calculated parameters results from the LDA + GTB method. The static spin and kinematical correlation functions beyond Hubbard I approximation are calculated self-consistently taking into account hoppings to the first, the second, and the third neighboring sites, as well as the three-site correlated hoppings. The obtained Fermi surface evolves from hole-pockets at low-doping to large hole-type Fermi surface at higher doping concentrations. Calculated doping dependence of the nodal Fermi velocity, the effective mass and the chemical potential shift are in good agreement with experimental data.