Structural, Vibrational, Electronic and Thermodynamical properties of B2-HgMg amalgam: A DFT study

The First principle study of structural, elastic, electronic and thermal properties for B-2-HgMg amalgam has been carried out using Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) exchange correlation functionals. The presently ground state properties; lattice constant, bulk modulus, elastic constants, ductility and enthalpy show good agreement with available experimental results. The ductility of B-2-HgMg is proven from Pugh's relation; the obtained B/G(H) values are 4.17 and 3.61 for LDA and GGA, respectively. The dynamical stability of B-2-HgMg at 0 K and 900 K is confirmed from the positive frequency in the phonon spectra. The electronic band structure and density of states reveal the metallic nature of B-2-HgMg and major contribution of Hg-d electrons for core configuration. The electron like Fermi surfaces and charge density along [111] and [100] planes illustrate strong bonding between Hg-Hg atoms compare to Hg-Mg atoms. The Grunesian parameter and Bulk modulus at 900 K decreases to less than half of its value at 0 K indicates compressible nature of B-2-HgMg.