Atomic displacements effects on the electronic properties of Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10}$

Abstract

The displacements effects of the oxygen atom associated to the Sr-plane (O3) in the electronic properties of Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10}$ (Bi-2223), have been investigated using density functional theory. We determined intervals of the O3 atomic positions for which the band structure calculations show that the Bi-O bands, around the high symmetry point $\overline{\text{M}}$ in the irreducible Brillouin zone, emerge towards higher energies avoiding its contribution at Fermi level, as experimentally has been reported. This procedure does not introduce foreign doping elements into the calculation. Our calculations present a good agreement with the angle-resolved photoemission spectroscopy (ARPES) and nuclear magnetic resonance (NMR) experiments. The two options found differ in character (metallic or nonmetallic) of the Bi-O plane. There are not any experiments, to the best of our knowledge, which determine this character for Bi-2223.