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Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters

Opened Access Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters

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Autor: Calzado, C.J.
Malrieu, J.P.
Departamento: Universidad de Sevilla. Departamento de Química Física
Fecha: 2001
Publicado en: Physical Review B - Condensed Matter and Materials Physics, 63 (21), 214520-1-214520-13.
Tipo de documento: Artículo
Resumen: A series of accurate ab initio calculations on CupOq finite clusters, properly embedded in the Madelung potential of the infinite lattice, have been performed in order to determine the local effective interactions in the CuO2 planes of La22xSrxCuO4 compounds. The values of the first-neighbor interactions, magnetic coupling (JNN5125 meV!, and hopping integral (tNN52555 meV! have been confirmed. Important additional effects are evidenced, concerning essentially the second-neighbor hopping integral tNNN51110 meV, the displacement of a singlet toward an adjacent colinear hole, hSD abc5280 meV, a non-negligible hole-hole repulsion VNN2VNNN50.8 eV, and a strong anisotropic effect of the presence of an adjacent hole on the values of the first-neighbor interactions. The dependence of JNN and tNN on the position of neighbor hole~s! has been rationalized from the two-band model and checked from a series of additional ab initio calculations. An extended t-J model Hamiltonian has been p...
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Cita: Jiménez Calzado, M.d.C. y Malrieu, J.P. (2001). Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters. Physical Review B - Condensed Matter and Materials Physics, 63 (21), 214520-1-214520-13.
Tamaño: 520.0Kb
Formato: PDF

URI: http://hdl.handle.net/11441/48083

DOI: 10.1103/PhysRevB.63.214520

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