Visualizing band structures in nanostructures: Extending band theory to imperfect periodic and bent systems

An international collaborative research group has developed a new computational method to visualize the electronic states of aperiodic nanomaterials as band structures through first-principles calculations on finite-sized giant molecule models. The approach reformulates band unfolding for giant molecule models and works even when translational symmetry is imperfect or the material is curved. The team includes Assistant Professor Naoya Yamaguchi and Professor Fumiyuki Ishii of the Nanomaterials Research Institute at Kanazawa University, Associate Professor Chi-Cheng Lee of Tamkang University in Taiwan, and Professor Taisuke Ozaki of the University of Tokyo.