The structural, electronic, magnetic and optical properties of the half-metallic binary alloys ZC1_3 (Z=Be, Mg, Ca, Sr): A first-principles study

摘要

The investigations of the electronic and magnetic properties show the binary Heusler alloys ZCl(3) (Z = Be, Mg, Ca, Sr) are half-metallic (HM) ferromagnets with an integer magnetic moment (M-t) of 1 mu(B)/f.u.. The alloy BeCl3 is thermodynamic meta-stable, while other alloys are thermodynamic stable according to their cohesive energies and formation energies. Moreover, wide HM regions for alloys ZCl(3) (Z = Be, Mg, Ca, Sr) show their HM characters are robust when the lattices are expanded or compressed under uniform and tetragonal strains. Finally, some optical properties are analyzed in detail, such as the dielectric function, the absorption coefficient, the refractive index and the extinction coefficient. (C) 2018 Elsevier Ltd. All rights reserved.