Non‐Hermitian Bonding and Electronic Reconfiguration of Ba2ScNbO6 and Ba2LuNbO6

Abstract Despite the extensive applications of perovskite compounds, the precise nature of non‐Hermitian bonding in these materials remains poorly understood. In this study, density functional theory calculations are performed to determine the electronic structures of perovskite compounds. In particular, the bandgaps of Ba 2 ScNbO 6 and Ba 2 LuNbO 6 are found to be 2.617 and 2.629 eV, respectively, and the deformation bond energies and non‐Hermitian bonding of these compounds are calculated. The relationship between the non‐Hermitian zeros of the O‐Nb bond of Ba 2 ScNbO 6 and the non‐Hermitian zeros of the Sc‐O bond is found to be similar but with varying sizes. Further, in‐depth research on non‐Hermitian chemistry verified that precise control of atomic bonding and electron states can be achieved, providing new insights into the study of chemical bonds.