Materials Theory and Design Group

Research in the MTD group uses combinations of first-principles electronic structure methods, symmetry and representation analysis, with materials informatics and crystal chemistry tools to understand the electronic, magnetic, and optical properties of complex inorganic materials.

Structure-driven View of Electronic Function

A main goal of the group is to identify the critical chemical compositions and atomic structural features which determine the physical properties of inorganic oxide and fluoride-based materials. This fundamental materials understanding is used to design and predict new compounds for experimental study.


Advances in structure-property relationships underlie many 20th century technology innovations and will continue to do so into the future. Find out more about our progress in formulating structure-driven axioms and theories for next-generation functional materials.


The research enterprise in academia advances knowledge through dissemination in multiple platforms. You can find most of our results in a variety of scholarly publications focused on fundamental physics, materials chemistry, and device functionality.


Our lab aims to identify and exploit structure–property relationships for the rational design of multifunctional inorganic materials. The ultimate goal is to reliably calculate all properties of any material using only its chemical composition and structure as input. We focus on technical challenges and overcoming material disparities by strategically building functionality into materials. To this end, we focus on training the next generation of innovative scientists by fostering an environment that is conducive to learning, creativity, and personal development.

Research Sponsors

We gratefully acknowledge the generous financial support of our present and past sponsors.

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Currently we have funded PhD positions for graduate students and post-doctoral fellowships available. Please feel free to contact us and inquire about project opportunities.

Northwestern undergraduates may also contact Prof. Rondinelli regarding possible research projects. A commitment of at least two quarters is expected. Ambitious undergraduates also have the opportunity to be lead authors on high impact publications.