Charge ordering at the interface in (LaMnO3)2n/(SrMnO3)n superlattices as the origin of their insulating state

2014/02/14 by Víctor Pardo, Victor Pardo, Antia S. Botana +2 · 4 citations
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Charge (physics) #Charge density #Chemical and Physical Properties of Materials #Density functional theory #Electronic and Structural Properties of Oxides #Local-density approximation #Magnetic and transport properties of perovskites and related materials #State (computer science) #Superlattice #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1063/1.4866271

published in Applied Physics Letters 104(8), 081602 (American Institute of Physics) · 5 pages, 4 figures

arxiv created 2014/02/14 · openalex publication_date 2014/02/24 · arxiv updated 2016/04/25 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

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.

Citations

• Characterization of a Putative Palmitoyltransferase in Dictyostelium discoideum
• Confinement-induced metal-to-insulator transition in strained LaNiO<mml:mrow/>3/LaAlO<mml:mrow/>3superlattices
• Evolution of magnetic phases and orbital occupation in(SrMnO3)n/(LaMnO3)2nsuperlattices
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
• Self-Consistent Equations Including Exchange and Correlation Effects