Effects of Ba doping on the structural and electronic properties of La$_{2-x}$Ba$_x$CuO$_4$

E. Y. Soto-Gómez; G. I. González-Pedreros; J. A. Camargo-Martínez

doi:10.1016/j.physc.2019.1353564

paper

Effects of Ba doping on the structural and electronic properties of La $_{2 - x}$ Ba $_{x}$ CuO $_{4}$

arXiv:1910.04280 · doi:10.1016/j.physc.2019.1353564

Abstract

The structural and electronic properties of La $_{2 - x}$ Ba $_{x}$ CuO $_{4}$ were investigated as a function of Ba-concentration $0 \leq x \leq 1.2$ , 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 d $_{x^{2} - y^{2}}$ and d $_{z^{2}}$ 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 d $_{z^{2}}$ states at the Fermi level for greater Ba doping content to 0.3, which has effects on orbital hybridisation with Cu d $_{x^{2} - y^{2}}$ states and therefore in the suppression of the superconducting state. For this Ba doping range, no magnetism was found.

arXiv comment5 figures

Effects of Ba doping on the structural and electronic properties of La2−x​Bax​CuO4​

Abstract

References in corpus (11)

Effects of Ba doping on the structural and electronic properties of La $_{2 - x}$ Ba $_{x}$ CuO $_{4}$