Graphical summary of the atomic and electronic structure studies performed by the Computational Materials Physics Group. Among them is a map of a Tomographic reconstruction of 2-dimensional electron-momentum-density (2D-EMD) (center) needed to extract electronic orbitals which participate in important chemical reactions for energy storage applications.
Research areas
One of the group specialities is using the Density Functional Theory for calculating the electronic structure and orbitals, which serve as the "genes" for functional materials. Moreover, the group has successfully computed response functions essential for understanding the mechanical and electromagnetic properties of these materials. By analysing x-ray Compton profiles measured at the SPring-8 synchrotron radiation facility in Japan, the group has achieved tomographic reconstruction of oxygen orbitals in lithium-rich battery materials. This profound understanding of battery chemistry, derived from orbital analysis, is crucial for improving battery efficiency.
Project manager
