Abstract
Atomistic simulation has been performed on La2−xSrxCuO4 to investigate its hole distribution and local structure in real space lattice. It is found that the holes introduced by Sr doping are more energetically favorable to form stripes than to be disordered. The authors verify two types of hole-stripe models (vertical and diagonal domain walls) and propose some other possible types of hole-stripe models, which are quarter or half filled. The local structure of hole stripes is found to be different from the average structure. Sr2+ ions are also found to have a thermodynamics tendency of ordering.
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