Creating multiferroic and conductive domain walls in common ferroelastic compounds

摘要: 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 approach for engineering such walls, working with representative ferroelastic perovskites LaGaO3 CaTiO3 (insulating, non-magnetic, non-polar). We show that a wide range substitutional dopants can be used create long-range-ordered structures confined within these compounds, yielding interfaces tailor-made properties. thus identify clear-cut strategies produce metallic insulating matrix. Further, find ways magnetic also display ferroelectric order (proper or improper), providing original obtain magnetoelectric multiferroics. Given recent developments on preparation high-density domain perovskite films, our results suggest definite path new nano-materials.