RIT researcher publishes paper explaining the atomic-scale structure of misfit dislocations

Assistant Professor Pratik P. Dholabhai’s work featured in Advanced Theory and Simulations
Simplified schematic of perovskite–perovskite heterostructure formed by overlaying a perovskite film on a perovskite substrate.

Simplified schematic of perovskite–perovskite heterostructure formed by overlaying a perovskite film on a perovskite substrate.

A paper was recently published in Advanced Theory and Simulations by Pratik Dholabhai, Assistant Professor in the School of Physics and Astronomy at RIT.

Professor Dholabhai obtained his M.S. in Physics and Ph.D. in physics and applied physics from the University of Texas at Arlington. After graduate studies, he worked at the Arizona State University, Brookhaven National Laboratory, and Los Alamos National Laboratory before joining RIT.

Abstract

Nanoscale design of complex oxide heterostructures and thin films is imperative as they have significant promise in novel technological applications. A coherent interface is formed in oxide heterostructures with small mismatches, and the lattice mismatch is completely compensated by elastic strain. In semi-coherent oxide heterostructures, when an epitaxial layer is grown on the substrate above the critical thickness of the film, misfit dislocations are formed to mitigate the strain between the two materials with dissimilar lattice constants. Key properties of semi-coherent oxide heterostructures are influenced or even controlled by the presence of misfit dislocations. Therefore, it is critical to understand the atomic-scale structure of semi-coherent oxide heterostructures, specifically the structure of misfit dislocations that are ubiquitous at such heterointerfaces. Numerous state-of-the-art experiments have reported emergent phenomena at semi-coherent oxide heterostructures, wherein misfit dislocations play a crucial role. However, their atomic-scale and nanoscale structure is not always discernable from experiments. Due to large system sizes, computational studies dedicated to examining misfit dislocations in semi-coherent oxide heterostructures are still in their infancy. This review aims to summarize the recent advancements and challenges involved in computational studies elucidating the atomic-scale structure of misfit dislocations in semi-coherent oxide heterostructures and motivate future computational efforts.

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