The structural, electronic, magnetic and elastic properties of the binary Heusler alloys Mn2Z (Z = As, Sb, Bi): a first-principles study

Abstract

The structural, electronic, magnetic and elastic properties of the binary Heusler alloys (Z = As, Sb, Bi) have been studied by the first-principles calculations. From elastic constants, we find all three alloys are mechanical stable. While from cohesive energy and formation energy, we find both and alloys are thermodynamic stable, the alloy is thermodynamic meta-stable. The investigations of the electronic and magnetic properties show all three alloys are half-metallic (HM) ferrimagnets with a total magnetic moment of −1 /f.u., satisfying the Slater–Pauling rule . Furthermore, their HM ferrimagnets characters are maintained in the strain regions −4.407–7.384, −7.958–6.633 and −11.571–1.459% for , and , respectively. Finally, under the uniform pressure strain, all three alloys undergo the FiM–HM, FiM–M, NM–M, FiM–M and NM–M phase transitions.