Theoretical and Computational Materials Physics Group

Laboratory for Materials and Structures

Institute of Innovative Research, WRHI, Tokyo Institute of Technology

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We employ various theoretical methods to understand the origin of the macroscopic properties of materials at the atomic level. We aim to explore the complex interplay between the crystal structure, materials chemistry and various microscopic degrees of freedom that lead to the emergence of various quantum phenomena, since this is the first fundamental step in the designing of new materials with new and/or enhanced functionalities. Our long-term goal is to design new materials where the desired quantum phenomena can be realized. The nature of our work is highly collaborative, with a tight feedback loop between theoretical predictions, synthesis of candidate materials, and advanced characterization of emergent properties. We endeavor to address a wide variety of emergent properties of quantum materials with applications ranging from advanced electronics to clean energy production.

To achieve our research goals, our strategy is to develop a microscopic model that best describes the problem. We use group theoretic techniques to quickly gain a qualitative understanding of the problem and to identify the key microscopic degrees of freedom. Our approach is material specific. Through Density Functional Theory (DFT) based electronic structure calculations we incorporate the structural and chemical aspect of a material. We use various Monte Carlo simulation techniques to investigate phase stability and properties of materials at finite temperature. Such exploratory route is quite demanding for not only in understanding observed experimental phenomena at the atomic level, but also important in designing and the discovery of new materials with interesting properties, as there are an enormous number of possible bulk compounds or complex superlattices that are need to be explored.

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