Please use this identifier to cite or link to this item:
https://dipositint.ub.edu/dspace/handle/2445/10805
Title: | Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations |
Author: | Muñoz Ramos, David Moreira, Ibério de Pinho Ribeiro Illas i Riera, Francesc |
Keywords: | Superconductors Sistemes hamiltonians Estructura electrònica Superconductivity Hamiltonian systems Electronic structure |
Issue Date: | 2002 |
Publisher: | The American Physical Society |
Abstract: | The magnetic coupling constant of selected cuprate superconductor parent compounds has been determined by means of embedded cluster model and periodic calculations carried out at the same level of theory. The agreement between both approaches validates the cluster model. This model is subsequently employed in state-of-the-art configuration interaction calculations aimed to obtain accurate values of the magnetic coupling constant and hopping integral for a series of superconducting cuprates. Likewise, a systematic study of the performance of different ab initio explicitly correlated wave function methods and of several density functional approaches is presented. The accurate determination of the parameters of the t-J Hamiltonian has several consequences. First, it suggests that the appearance of high-Tc superconductivity in existing monolayered cuprates occurs with J/t in the 0.20¿0.35 regime. Second, J/t=0.20 is predicted to be the threshold for the existence of superconductivity and, third, a simple and accurate relationship between the critical temperatures at optimum doping and these parameters is found. However, this quantitative electronic structure versus Tc relationship is only found when both J and t are obtained at the most accurate level of theory. |
Note: | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.65.224521 |
It is part of: | Physical Review B, 2002, vol. 65, núm. 22, p. 224521-1-224521-14 |
URI: | http://hdl.handle.net/2445/10805 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.65.224521 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
507373.pdf | 204.46 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.