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 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 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.
@article{arxiv.1106.5671,
title = {DFT+U study of magnetic order in doped La$_2$CuO$_4$ crystals},
author = {Simon Pesant and Michel Côté},
journal= {arXiv preprint arXiv:1106.5671},
year = {2015}
}