Half-metallic ferrimagnetism in the Mn2CoAs Heusler compound

Miloud IBRIR; Saadi BERRI; Djamal MAOUCHE; Rachid BENSALEM

Miloud IBRIR Department of Physics, Faculty of sciences, University of M’sila, Algeria.
Saadi BERRI Department of Physics, Faculty of sciences, University of Setif, Algeria
Djamal MAOUCHE Department of Physics, Faculty of sciences, University of Setif, Algeria.
Rachid BENSALEM Department of Physics, Faculty of sciences, University of Annaba, Algeria

Keywords: Heusler compounds, FP-LAPW, DFT U, Spintronics

Abstract

First-principles calculations for the structural, electronic, and magnetic properties of Mn2CoAs Heusler compound, have been performed for using full-potential linearized augmented plane wave (FP-LAPW) scheme within the (GGA-WC) and GGA+U. Features such as the lattice constant, bulk modulus, and its pressure derivative are reported, in addition to the results of the band structure and the density of states. The electronic structure in the ferromagnetic configuration for Mn2CoAs Heusler compound shows that the spin-up electrons are metallic, but the spin-down bands have a gap of 0.48 and 0.77 eV for GGA-WC and GGA+U, respectivly. The Mn2CoAs Heusler is ferrimagnetic and maintains the half-metallic character having 100 % polarization for lattice parametres in 5.5 and 5.82 Å.