Researchers from Skoltech, Ural Federal University, and Mikheev Institute have developed a new theoretical method for determining atomic charges in materials, enhancing the understanding of chemical bonds. This approach utilizes Wannier functions to accurately assess the covalent and ionic nature of bonds, resolving inconsistencies in previous methods. A key finding is the charge inversion in boron phosphide, a phenomenon also seen in carbon monoxide, which suggests more energetically favorable bonding configurations. This method has broad applications for better designing and understanding materials.
For more details, visit Phys.org: