Abstract
The Mott-Hubbard (MH) band and the charge transfer gap in La2CuO4 is investigated theoretically. The calculation of the band structure is made for the 5-orbital system of the CuO4 plane which is composed by the usual CuO2 plane plus O2 at the two apical O sites. The orbitals are assumed to be all subjected to the MH splitting. We apply Hubbard’s approximation to the Coulomb interactions between electrons in same orbital states and the Hartree-Fock approximation to the Coulomb interactions between electrons in different orbitalstates. The obtained result shows that about one hole enters into d(3z2−r2) (with the z axis perpendicular to the CuO2 plane) rather than d(x2−y2), and that the calculated value of the charge transfer gap is close to the observed value 1.5 eV.
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