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.

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References in corpus (1)

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Abstract

References in corpus (1)

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