Open AccessStructural and electronic properties of the iron pnictide compound EuFe2As2 from first principles
Author(s) -
N. K. Omboga,
Calford Otieno
Publication year - 2020
Publication title -
journal of physics communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.407
H-Index - 17
ISSN - 2399-6528
DOI - 10.1088/2399-6528/ab5bb0
Subject(s) - pnictogen , density functional theory , condensed matter physics , superconductivity , electronic structure , band gap , plane wave , materials science , electronic band structure , physics , quantum mechanics
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.