First-principle study on some new spin-gapiess semiconductors: The Zr-based quaternary Heusler alloys

Employing first-principle calculations, we have investigated electronic and magnetic properties of the Zr-based quaternary Heusler alloys: ZrCoVIn, ZrFeVGe, ZrCoFeP, ZrCoCrBe and ZrFeCrZ (Z = In and Ga). Our calculation results show that all the alloys are (or nearly) spin-gapless semiconductors. The Slater Pauling behaviours of these alloys are discussed as well. The cohesion energy and formation energy of these alloys have also been discussed, and the results indicate the studied alloys are stable. (C) 2015 Elsevier Ltd. All rights reserved.