ISSP - The institute for Solid State Physics

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Sugino Group
Professor
SUGINO,
Osamu

Research Associate
HARUYAMA,
Jun

To The Group's Homepage

The purpose of the first-principles calculation is to solve the basic formula of physics, such as the Schrödinger equation, for the understanding of properties of materials. This approach is eligible for a prediction of the properties of undiscovered materials even in the extreme condition of pressure and temperature, independently of the experiments. Owing to the recent progress in numerically solving the equation, reliable first-principles simulation can be applied to quite complex materials, enabling thereby serious collaboration to theory and experiment for a material design or a mechanism search. Sugino group is doing such “functional material research” to understand (a) energy conversion processes occurring in batteries and in nano- or bio- materials and (b) stability of new phases that appear in the high pressure or strong magnetic field conditions. The numerical work often requires development of advanced computational method, which is also an important target of the study.

Model interface that exhibits negative permittivity. The interface is found to be constituted by a ferroelectric region of negative permittivity and paraelectric region of positive permittivity, which yields enhanced capacitance of the interface. This phenomenon may be applicable to future electronic devices.
Model for the biased TiO2 solution interface. The model consists of the layer of carbon electrode (green), Ti (pink), O(red), and H(white), which are covered by implicit solvent model called RISM. By additionally introducing a continuum called ESM, bias potential can be applied to the interface. This is one of the most advanced first-principles models for the electrochemical interface, which allow us to investigate energy conversion processes and to search for the most effective electrode materials.

Research Subjects

  1. Structure of electrode-electrolyte interface and mechanism of energy transfer
  2. Development of first-principles many-body Green’s function method
  3. First-principles prediction of oxygen solid at high pressure and under strong magnetic field
  4. Elucidation of bioluminescence of a firefly