Structural and electronic properties of the iron pnictide compound EuFe2As2 from first principles

Abstract We report results of the electronic and mechanical structure properties of the iron pnictide compound EuFe 2 As 2 , at zero pressure. The open source computer code Quantum Espresso, which incorporates the Density Functional Theory (DFT), Pseudo Potentials (PP) and the Plane Wave (PW) were used to perform calculations from first principles. Projector-Augmented Wave (PAW) Pseudo Potentials were used in these calculations. The Density of States exhibits a sizeable superconducting gap and the band structure has no bandgap. Calculations were performed from scratch.