Unraveling the Structure-Function Relationship in Complex Oxides and Weakly Bound Materials: From First Principles

10:00 AM - 11:00 AM
Valentino Cooper, Materials Science and Technology Division
Materials and Chemistry Seminar Series
Building 4500-N, Weinberg Auditorium
Email: Adrian Sabau

The control of interfaces, strain and pore size is fundamental for tuning materials properties; often leading to novel functionalities and enhanced physical and chemical properties. For example, recent studies have shown that phenomena such as a two-dimensional electron gas may emerge at the interface of two insulating oxides, while the control of strain at an interface can have significant effects on the ferroelectric and piezoelectric properties of a bulk oxide. Similarly, changes in pore size can have a non-linear effect on the uptake of gases in porous media. In this talk, I will present some of our recent studies in which we use theory to understand the complex relationship between structure and material functionality. In particular, I will discuss our use of density functional theory to (i) explain how tuning of the density of interfaces in an oxide heterostructure can be used to design transparent conducting oxides; (ii) give insights into how the piezoresponse of oxide thin films can be enhanced through the coupling of strain and octahedral rotations and (iii) predict the adsorption of small molecules within nanoporous materials, thereby providing a route towards optimizing the uptake of hydrogen or methane.

Coffee and cookies will be available at 9:30.


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