Quantum Materials Simulation Group

Many interesting phenomena happen at surfaces and interfaces. Atomic and electronic structures at these regions are very different from bulk regions, though the detailed information from experiments is often limited. Using the state-of-the-art electronic structure calculation methods, we clarified the variety of electronic structures at the polarity inversion domain boundary in GaN with Mg dopants [ 1 ] and the peculiar chemical reactivities at the surface of IrO₂.[ 2 ]

Fig.
(Upper) Free energy diagram for nitrogen reduction reaction (NRR) on IrO₂ (110) surface with RISM solvation model. The pathways under water (pH = 7) and acid (pH = 0) solvation are depicted in blue and red lines, respectively. (Lower) Side and top views of the atomic structures in the NRR process.