An investigation to the elastic, electronic and optical properties od magnesium dibore (MgBr₂) for future renewable energies application

Laboratory of Sciences and Technologies of Information and Communication (LSTIC), Team: Microelectronic, Microwaves, Instrumentation and Information (MM2I), Physics Department, Faculty of Sciences, Chouaib Doukkali University, El Jadida 24000, Morocco

^* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Abstract

In recent decades, Superconducting materials have the potential to revolutionize the production of energy, energy storage devices, and transport. However, apart from their medical applications in magnetic resonance imaging (MRI) and nuclear magnetic resonance (NMR), superconductors are struggling to find future applications in the field of renewable energies, modern electrical energy systems based on the storage of superconducting elements have been developed. Today's energy and environmental challenges open new perspectives for research to improve and develop materials that respond to global technological progress. In this work we studied the electrical, the energy band, as well as the elasticity and the pressure effect of our chosen material magnesium diboride MgB2, becomes superconducting at 39 k, have been calculated using the ab initio method based on local density approximation (LDA), and Generalized Gradient Approximation (GGA) as contained in the Cambridge Serial Total Energy Package (CASTEP) code which implement calculations based on DFT. Magnesium diboride (MgB2) the initial lattice parameters for the calculation have been taken from experimental data as a = b = 3.08 Å, and c = 3.51 Å, is a hexagonal space group P6/mmm and plane graphite-like, has six different elastic coefficients Cij, but only five of them are independent since C66. Results show that applying pressure leads to an important effect on the DOS at the Fermi level, it is an inversely proportional effect. the calculations made allow us to judge the stability of our material. The application of hydrostatic pressure induces anisotropic structural changes in the planar and axial lattice parameters. The elastic properties of our superconductor matter, MgB2, are presented and compared to experimental estimates of bulk and linear compressibility.