Theoretical and Computational Materials Physics Group

Laboratory for Materials and Structures

Institute of Innovative Research, WRHI, Tokyo Institute of Technology

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DAS group employs various first-principles theoretical methods to understand and predict the quantum phenomena in materials, ranging from the ones having diverse commercial applications to those which are relevant vis-à-vis core earth related issues, at the level of atoms and electrons. The group aims to elucidate structure-property relationship in various structurally and chemically complex systems, including single crystals, thin films, artificial heterostructures and nanostructures, in order to design new materials with desired properties. Various research activities that the group currently focuses on are as follows; (1) quantum theory of magnetic and spin-dependent phenomena, (2) role of atomic order/disorder on the properties of materials, (3) materials' properties at low dimension. In this regard, the materials of interest are primarily transition metal oxides and chalcogenides.

To achieve the research goals, DAS group uses microscopic models that best describes the problem. They use group theoretic techniques to quickly gain a qualitative understanding of the problem and to identify the key microscopic degrees of freedom. The group follows a material specific approach. Through Density Functional Theory (DFT) based electronic structure calculations they incorporate the structural and chemical aspect of a real material. DAS group employs 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 and electronic level, but also important in designing and the discovery of new materials with desired properties.