Abstract
Domain walls in ferroelectrics and ferroelastics often present peculiar functional properties, offering an intriguing route toward the design of nano-devices. Here we use first-principles simulations to illustrate an approach for engineering such walls, working with representative ferroelastic perovskites LaGaO3 and CaTiO3 (insulating, non-magnetic, non-polar). We show that a wide range of substitutional dopants can be used to create long-range-ordered structures confined within the walls of these compounds, yielding functional interfaces with tailor-made properties. We thus identify clear-cut strategies to produce metallic walls within an insulating matrix. Further, we find ways to create magnetic walls that also display ferroelectric order (proper or improper), thus providing an original route to obtain magnetoelectric multiferroics. Given the recent developments on the preparation of high-density domain structures in perovskite films, our results suggest a definite path toward new functional nano-materials.
Highlights
In the search for new functional nano-materials, the structural domain walls (DWs) of ferroelectric and ferroelastic compounds stand out as an intriguing possibility.[1,2,3,4] These DWs can be prepared in very dense and well-ordered arrays—e.g., by growing thin films on appropriate substrates—so as to occupy a significant volume fraction of the sample
This engineering strategy is best captured by the motto “the wall is the device”, and is a major focus of attention for the community working on ferroics, ABO3 perovskite oxides and related compounds
We focus our attention on the most common phase in the perovskite family, namely, the orthorhombic structure characterized by a combination of antiphase and in-phase rotations of the O6 oxygen octahedra. This phase has space group Pbnm and is characterized as “a−a−c+” in Glazer’s self-explanatory notation.[16]. This is the phase of TbMnO3, the material investigated in ref. 13, and is the structure displayed by about half of all perovskite oxides at ambient conditions.[17,18]
Summary
In the search for new functional nano-materials, the structural domain walls (DWs) of ferroelectric and ferroelastic compounds stand out as an intriguing possibility.[1,2,3,4] These DWs can be prepared in very dense and well-ordered arrays—e.g., by growing thin films on appropriate substrates—so as to occupy a significant volume fraction of the sample.
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