Microscopic theory for insulator to metal transition in cuprates
Artikel i vetenskaplig tidskrift, 2012

Hubbard U is equal to the energy of the insulator to metal transition in Mott insulators. Hubbard U is, therefore, also the excitation energy for metal atom to other metal atom transitions and the key concept in photoinduced conductivity spectra of pure and doped cuprates. In this article, the electronic structure of Cu(II) and Cu(III) sites is first discussed. It is shown that Hubbard U depends on the location of the excitation in the CuO2 plane relative to the Cu(III) sites. Far from the Cu(III) sites, the ground-state wave function continues to be of spin-coupled type. Near to a Cu(III) site, it changes character and is mixed with charge components. The Hubbard gap thus depends on locality in the CuO2 plane. Close to a Cu(III) site, it tends to zero and induces local conductivity. Far from a Cu(III) site, it is large but converges to zero as the doping levels are raised. In fact, the Hubbard gap has many features in common with the pseudogap.

t-c superconductor

energy-gap

electronic-structure

single-crystals

quantum dot

excitations

spectra

copper oxides

charge impurity

Hubbard-U

high-temperature superconductors

pseudogap

cuprate

pseudogap

la2-xsrxcuo4

Författare

Sven Larsson

Chalmers, Kemi- och bioteknik, Fysikalisk kemi

International Journal of Quantum Chemistry

0020-7608 (ISSN) 1097-461X (eISSN)

Vol. 112 1829-1837

Ämneskategorier

Kemi

DOI

10.1002/qua.23207