Structural, electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study
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Date
2021-06-23
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Abstract
Ab initio total energy calculations were performed to study in details the structural, electronic
and optical properties of Ag-based ternary oxides BAgO (A B= Li and Na). Optimized atomic
coordinates and lattice constants agree well with the existing experimental and theoretical data.
Band structure, total and site-projected l-decomposed densities of states, charge transfers and
charge density distribution maps were obtained; analyzed and compared with the available
theoretical data. Complex dielectric function, refractive index, extinction coefficient,
reflectivity and loss function spectra were calculated with an incident radiation polarized
parallel to both [100] and [001] crystalline directions
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Structural, electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study