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Phys Rev Lett. 2017 Oct 27;119(17):177603. doi: 10.1103/PhysRevLett.119.177603. Epub 2017 Oct 25.

Engineering an Insulating Ferroelectric Superlattice with a Tunable Band Gap from Metallic Components.

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Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.


The recent discovery of "polar metals" with ferroelectriclike displacements offers the promise of designing ferroelectrics with tunable energy gaps by inducing controlled metal-insulator transitions. Here we employ first-principles calculations to design a metallic polar superlattice from nonpolar metal components and show that controlled intermixing can lead to a true insulating ferroelectric with a tunable band gap. We consider a 2/2 superlattice made of two centrosymmetric metallic oxides, La_{0.75}Sr_{0.25}MnO_{3} and LaNiO_{3}, and show that ferroelectriclike displacements are induced. The ferroelectriclike distortion is found to be strongly dependent on the carrier concentration (Sr content). Further, we show that a metal-to-insulator (MI) transition is feasible in this system via disproportionation of the Ni sites. Such a disproportionation and, hence, a MI transition can be driven by intermixing of transition metal ions between Mn and Ni layers. As a result, the energy gap of the resulting ferroelectric can be tuned by varying the degree of intermixing in the experimental fabrication method.

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