Spin polarization effect on the ground state and electronic properties of ErCu using DFT and DFT+U approaches

Abstract

Using first principles total energy calculation with the approach of density functional theory (DFT) and DFT + U calculations, the structural and electronic properties of erbium copper (ErCu) intermetallic compound were studied. In the present work, we used the local density approximation for the exchange and correlation potential for the spin polarized case. The structural optimization shows that ErCu is stable in the cubic structure. The obtained ground state properties viz; lattice constant ao (a.u), bulk modulus B (GPa) and magnetic moment (μB), which show good comparison with the available experimental data. We have also investigated the electronic properties such as electronic band structure, density of states, Fermi surfaces and charge density of states for spin-polarized case. In the band structure, majority spins energies contributions are higher than the minority spins energies contribution. The total density of states (TDOS) show that near the Fermi level, is mostly dominated by Er ‘f’ orbital electrons and below the Fermi level, are due to Cu ‘3d’ orbital electrons. The charge distributions of ErCu are ranging between +0.0003 e/Å3 to +0.0693 e/Å3 for majority channels and +0.0003 e/Å3 to +0.0715 e/Å3 for the minority spin channels.