We have performed ab initio calculations within the local density approximation + U method in the multilayered system (LaMnO3) 2n/(SrMnO3)n. Our results suggest a charge-ordered state that alternates Mn3+ and Mn4+ cations in a checkerboard in-plane pattern is developed at the interfacial layer, leading to a gap opening. Such an interfacial charge-ordered situation would be the energetically favored reconstruction between LaMnO3 and SrMnO3. This helps understanding the insulating behavior observed experimentally in these multilayers at intermediate values of n, whose origin is known to be due to some interfacial mechanism.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)