Theoretical Investigation of Mechanical and Electronic Properties of Hexagonal BaB2

Abstract

A comprehensive investigation of the electronic and mechanical properties in the hexagonal BaB2 binary system using state of the art first-principles computational techniques is critical for an in-depth understanding of the fundamental properties unique to this binary system. In this context, we derived elastic constants using the metric-tensor formulation, which allowed us to find important mechanical properties such as Bulk Modulus, Shear Modulus, and Vickers's hardness which are fundamental mechanical quantities. Also, this research includes a detailed analysis of the electronic band structures and a study comparison of Fermi surface topologies. The charge density at the Fermi level (N(EF)), which is very important in superconductivity theories, was found to be 1.43 states/eV.uc. Furthermore, we have explored whether there exists a close relationship between these properties and the superconducting behavior of the BaB2 material. Nevertheless, our calculations unequivocally demonstrate that the information derived from electronic band structures and Fermi surfaces alone is insufficient for a comprehensive explanation of the superconductivity phenomenon observed in such materials.