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 and predict the quantum phenomena of materials at the level of atoms. We aim to develop quantitative guidelines to tailor properties of synthesized materials in order to design new materials/phenomena for potential applications ranging from advanced electronics to clean energy production. Our research group activities currently are focused on various research directions, such as (1) quantum theory of magnetic materials, (2) atomistic mechanisms of magnetoelectricity, (3) innovative theory and materials for negative thermal expansion, (4) materials for energy applications and (5) design of novel metastable structures.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.

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.