The structural and electronic properties of La2−xBaxCuO4 were investigated as a function of Ba-concentration 0≤x≤1.2, within the virtual crystal approximation (VCA) by means of first-principles total-energy calculations. We found Ba doping induces a quasi-rigid displacement of Cu dx2−y2 and dz2 bands toward higher energies. This effect generates important changes in the Fermi surface topology, which manage to imitate the ARPES momentum distribution map (MDM) measurements and tight-binding calculations recently reported for doped La-based cuprates. The calculations exhibit the significant increase in the contribution of Cu dz2 states at the Fermi level for greater Ba doping content to 0.3, which has effects on orbital hybridisation with Cu dx2−y2 states and therefore in the suppression of the superconducting state. For this Ba doping range, no magnetism was found.
@article{arxiv.1910.04280,
title = {Effects of Ba doping on the structural and electronic properties of La$_{2-x}$Ba$_x$CuO$_4$},
author = {E. Y. Soto-Gómez and G. I. González-Pedreros and J. A. Camargo-Martínez},
journal= {arXiv preprint arXiv:1910.04280},
year = {2020}
}