Abstract
We obtain the cell representation for the Hamiltonian of the d–p model. We use the Wannier orbitals for the holes belonging to the copper and oxygen ions; the orbitals are orthogonalized on the sites of the copper lattice. The first stage of calculating is diagonalizing the kinetic energy of the oxygen holes and, on this basis, introducing two diagonalizing orbitals for the oxygen fermions. These last two modes have significantly different local energies, which noticeably affect the results in the theory. The obtained Hamiltonian is represented as the sum of a main local term and a perturbation defining the delocalization of the Wannier fermions. We find the low-lying states and the corresponding energy spectrum for the local Hamiltonian. We show that introducing the diagonalizing fermions causes a significant lowering of the energy of the Zhang–Rice singlet.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
