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Computational Materials Science Arita - Nomoto Laboratory

Computational Materials Science
Arita - Nomoto Laboratory

Development and application of nonempirical computational methods for materials design

Development of ab initio Materials Design Methods

The application of pressure, electric or magnetic fields, or changes in temperature or chemical composition causes various changes in materials, such as distortion of the crystal structure, realization of topologically non-trivial electronic states, emergence of complex magnetic structures, and superconducting transitions. We are developing ab initio methods to calculate such changes accurately and efficiently in crystal, electronic, and magnetic structures. By establishing a computational method that predicts the properties of matter in a completely non-empirical manner without referring to experiments, we aim to elucidate the guiding principles behind these predictions and explore a new frontier of condensed matter physics.

Exploration and Design of Functional Materials

We are working on the search and design of various functional materials based on first-principles calculation. For superconductors, following the recent discovery of high-temperature superconductivity in hydrides under high pressure, we are challenging to search for and design materials with a higher superconducting transition temperature at lower pressure. For magnetic materials, we are constructing a framework to accurately predict the magnetic structure from a given crystal structure. We are also searching for antiferromagnets that exhibit anomalous Hall effect and anomalous Nernst effect as large as ferromagnets and can be used for spintronics and other applications. For topological materials, we are designing new materials such as magnetic electrides in combination with large-scale crystal structure rediction calculations. We are also studying efficient hydrogen evolution reactions using the electronic state of topological surfaces.