Effect of site geometry on oxygen K, and silver and gallium L2,3 energy loss spectra of AgGaO2 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 AgGaO2 polymorphs. Difference in spectral dispersion and the energy peak positions of the O K, and Ag and Ga L2,3 ELNES spectra of three AgGaO2 polymorphs is attributed to the difference in local co-ordination, 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.

Automated summary

This study examines the effect of local coordination and site symmetry on the electron energy structure of AgGaO2 polymorphs through ab initio calculations of the electron density of states and energy loss near edge structure (ELNES) analysis.