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Bayesian probability-based computer program rolls the dice on perovskite interfaces

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Being able to examine the structures at these interfaces is important for researchers studying perovskites, but currently used techniques have insufficient resolution or produce complex results that are very difficult to analyze.

Now, Osaka University-led researchers have found a way to model perovskite oxide interfaces with great precision and accuracy using a new computerized approach to picking out the correct structure from X-ray data.

Applying this technique to the interface between perovskites and comparing simulated X-ray data with real measurements allows the researchers to rapidly identify the most likely perovskite structures.

They tested their new method on a simulated X-ray dataset from a realistic interface structure between two types of perovskite oxides, and the final structure refined by their modelling was very close to actual structure of the interface.

“Features of perovskite interfaces are ideal for testing out certain theories in condensed matter physics and for making new types of electronic materials system,” coauthor Yusuke Wakabayashi says.

“Our approach makes analyzing the complex structural data of these interfaces much easier, and it’s also robust for uneven interfacial structures. This approach should be useful for anyone currently investigating these structures.”

Bayesian inference of metal oxide ultrathin film structure based on crystal truncation rod measurements, Journal of Applied Crystallography.

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Article originally posted at phys.org

Post Author: Paula Heron

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