Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/10805
Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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.
Matèries (anglès)
Citació
Citació
MUÑOZ RAMOS, David, MOREIRA, Ibério de pinho ribeiro, ILLAS I RIERA, Francesc. Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations. _Physical Review B_. 2002. Vol. 65, núm. 22, pàgs. 224521-1-224521-14. [consulta: 27 de gener de 2026]. ISSN: 0163-1829. [Disponible a: https://hdl.handle.net/2445/10805]