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Structure and Electronic of the Ag/BaFe2As2 Interface: A First Principle Study | Abstract
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Abstract

Structure and Electronic of the Ag/BaFe2As2 Interface: A First Principle Study

Author(s): Imen Hassaine, Abdelouahab Ouahab

The pseudo-potentiel method based on density functional theory (DFT) using the generalized gradient approximation (GGA) is applied to study the structural and electronic properties of the interface Ag/BaFe2As2 (001) between the iron pnictide superconductor BaFe2As2 and silver. In this study three configurations of the structure are considered. The variation of interaction energy with respect to the distance separating the two materials endorses the possibility of interface formation. The deposition of silver atoms on the intermediate sites of the superconductor surface averred to be the most stable configuration. The comparison between the obtained total and partial electronic densities of states before and after the formation of the interface shows a slight change in the distribution of electronic states with a shift in the vicinity of the Fermi energy. In this study we consider the interface as metallic, in spite of the coexistence of the covalent-like and metallic bonds as shown by the analyses of the distribution of the electronic charge density