INVESTIGATION OF STRUCTURAL PHASE TRANSFORMATION IN HALF METALLIC FERROMAGNETIC EuN UNDER PRESSURE

Abstract

The results of first principles calculations of the electronic band structures, density of states, band gap, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments are presented for the EuN with rock salt as ambient structure and cesium chloride as high-pressure structure. The tight-binding linear muffin tin orbital method within the local-density approximation is used. Both spin-polarized and non-spin polarized calculations are performed. The magnetic and structural stabilities are determined from the total energy calculations for both nonmagnetic (NM) and ferro-magnetic (FM) states. From the present study EuN illustrates half-metallic. The FM phase is more stable than NM phase. We further predict EuN undergoes a transition from NaCl -type (B1) to CsCl -type structure (B2) at 14.6 GPa, which could not be compared owing to the need of experimental and theoretical results. Futhermore, the bulk moduli, first-order pressure derivatives and magnetic moments are also estimated in B1 and B2 phases. The magnetic moment is estimated to be nearly 6 μB, which is in good agreement with the others reported value. A small decrease in magnetic moment is observed under pressure.