Effect of site geometry on oxygen K, and silver and gallium L energy loss spectra of AgGaO polymorphs: A DFT study.

By means of the ab initio calculations of the electron density of states and energy loss near edge structure (ELNES) analysis, the present study examines the effect of local coordination and site symmetry on the electron energy structure of AgGaO polymorphs. Difference in spectral dispersion and the energy peak positions of the O K, and Ag and Ga L ELNES spectra of three AgGaO polymorphs is attributed to the difference in local coordination, bond length, site symmetry, and electronic structure of the structures. In order to reproduce the edge spectra, it is inevitable to consider the core hole effect in calculations.