DFT+U study of magnetic order in doped La${}_2$CuO${}_4$ crystals

Abstract

This article presents the results of several magnetic phases of doped La${}_{2-x}$Sr${}_x$CuO${}_4$ using density-functional theory with an added Hubbard term (DFT+U). Doping factors from $x=0$ to 0.25 were examined. We found that a bond centered stripe is the magnetic ground state for $x=1/8$ and $x=1/4$. No stable stripe order was found for $x=1/6$. Analysis of the electron density revealed that apical oxygen atoms, those located above and below the copper atoms in the CuO${}_2$ planes, hold a non negligible part of the holes at large doping and present a small spin polarization. Finally, the charge reorganization caused by the magnetic stripe modulation was studied for bond centered and atom centered stripes.

7 pages, 6 figures (submitted to PRB)

References in corpus (3)

• Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
• Spontaneous symmetry breaking by charge stripes in the high-pressure phase of superconducting La(1.875)Ba(0.125)CuO(4)
• First principle computation of stripes in cuprates

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