Stability, electronic and magnetic properties investigations on Zr2YZ (Y = Co, Cr, V and Z = Al, Ga, In, Pb, Sn, Tl) compounds

Abstract

Using the full-potential local orbital minimum-basis method, we study the stability, electronic and magnetic properties on Heusler alloys Zr2YZ (Y=Co, Cr, V and Z=Al, Ga, In, Pb, Sn, Tl). The stabilities of physics and chemistry are estimated, meanwhile the magnetic stability is also evaluated by the Stoner criterion. According to the products of exchange integral and magnetic moment, we deduce the Zr2Co-based alloys with a higher Curie temperature. Electronic calculations show that these alloys exhibit a half-metallicity except for Zr2CrPb and Zr2CrSn, the Zr2CrPb presents the metallic nature with a ferrimagnetic ground state, while for the Zr2CrSn, it shows a nonmagnetic semiconducting behavior. Additionally, calculations show these half-metallic alloys obey a Slater–Pauling rule between total magnetic moment and valence electrons. Accordingly, we probe the possible d–d orbital occupation to illustrate the rule. Therefore, we expect that our results may motivate the inspiration for Zr2-based Heusler alloys as spintronics materials.