DFT calculation of the electronic and optical properties of Ag2PdO2 from X-ray and neutron crystallographic data

• Electronic and optical properties of Ag2PdO2 were investigated by means of DFT.
• The geometry was optimized from the X-ray and neutron crystallographic data.
• The calculated band gap is in good agreement with the experimental data.
• A considerable anisotropy between the components of the dielectric functions.

Electronic and optical properties of ternary silver palladium oxide (Ag2PdO2) are investigated using density functional theory. Two different possible approximations for the exchange correlation potentials were employed. The X-ray and neutron crystallographic data were optimized by minimization of the forces (1 mRy/a.u.) acting on the atoms. The electronic structure, electron space charge density, chemical bonding and optical dielectric were determined from the relaxed geometry seeking deep insight understanding of this material. Our calculated energy band gap (0.15 eV) shows a good agreement with the experimental value (0.18 eV).

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