DFT plus U study of magnetic order in doped La2CuO4 crystals

This article presents the results of several magnetic phases of doped La2-xSrxCuO4 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 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 CuO2 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.