Ab-Initio Study Of Electronic And Mechanical Structure Properties Of The Superconducting Iron Pnictide 𝑬�𝒖�𝑭�𝒆�𝟐�𝑨�𝒔�𝟐�

Abstract

Europium Diiron Diarsenide is one of the iron pnictide materials that exhibit superconductivity at high critical temperature. As a superconducting material it can be used in the manufacture of Magnetic Resonance Imaging (MRI) machines, design of cables that can be used to transmit electricity without energy losses hence lowering energy transmission costs. Although superconductivity has proven to be such a useful phenomenon, there is limited information available on the mechanical and electronic structure properties of Europium Diiron Diarsenide and most of the few available data is experimental, therefore constraining the use of this material in industry. Therefore, it is from this context that this research sought to investigate these properties, to provide complimentary information on the few available experimental data, so as to improve on the understanding of the materials properties and enhance its applicability in industry as a superconducting material. The aim of this study is to employ theoretical methods through the Density Functional Theory to investigate computationally the mechanical and electronic structure properties, the effect of pressure on these properties and on superconductivity sso as, in combination with the available experimental data, to be able to enhance its applicability in industry. The open source software Quantum Espresso which employs the plane wave and pseudo potentials of the ground state has been used in this study. A study on the mechanical structure property as obtained in the study indicates that the material is ductile and also anisotropic. The material is also mechanically stable. Electronic structure properties showed that the compound was a metal. The study of the effect of pressure on the Fermi energy also showed that the Fermi energy increases as the pressure increases. The Debye temperature also revealed that the compound has a high thermal conductivity. The phonon dispersion study revealed distinct acoustic modes and optical modes.