Non-Hermitian bonding and electronic reconfiguration of Ba$_2$ScNbO$_6$ and Ba$_2$LuNbO$_6$

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 were performed to determine the electronic structures of perovskite compounds. In particular, the bandgaps of Ba$_2$ScNbO$_6$ and Ba$_2$LuNbO$_6$ were found to be 2.617 and 2.629 eV, respectively, and the deformation bond energies and non-Hermitian bonding of these compounds were 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 was found to be similar but with varying sizes. Further, in-depth research on the 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.