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.

First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2

“…Structural optimization was done by doing a variable cell relaxation calculation and also optimizing K-points and cut-off energy. The lattice parameters of the tetragonal crystal structure were also calculated being guided by parameters from previous experimental studies on the compound and optimized to obtain a relaxed structure, [ 21 ], and the parameters are as shown in Table 1 .…”

“…In our earlier studies, we reported the bulk, shear, and Young's modulus, and Poisson's ratio values of EuFe 2 As 2 at zero pressure; we tabulate these earlier results here for completeness [ 21 ] in Table 3 . Bulk, shear, and Young's modulus are obtained using the Voigt–Reuss–Hill approximation method.…”