Ab-initio calculations of Structural and Electronic Properties of REHg (RE = Ho and Er) intermetallic compounds

Spin polarized ab-initio calculations have been carried out to study the structural and electronic properties of REHg (RE = Ho and Er) intermetallic compounds in B2 crystal structure. The calculations have been performed by using both generalized gradient approximation (GGA) and local spin density approximation (LSDA). The calculated values of lattice constant (a0) for these compounds with GGA and LSDA, are in good agreement with the experimental data. The bulk Modulus (B), first order derivative of bulk modulus (B') and magnetic moment (μB) are also calculated. The band structure and density of states are plotted which reveal the metallic nature for both compounds.The energy band structure and electron density of states show the occupancy of 4f states.