First-principle study on some new spin-gapless semiconductors: The Zr-based quaternary Heusler alloys. (September 2015)

• Record Type: Journal Article
• Authors: Gao, Qiang; Xie, Huan-Huan; Li, Lei; Lei, Gang; Deng, Jian-Bo; Hu, Xian-Ru
• Is Part Of: Superlattices and microstructures. Volume 85(2015)
• Page Start: 536
• Page End: 542
• Publication Date: 2015-09
• Subjects: First-principle -- Spin-gapless semiconductors -- Quaternary Heusler alloys -- Magnetic properties -- Stability; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2015.05.049
• Languages: English
• ISSNs: 0749-6036

Abstract

Highlights: Six Zr-based quaternary Heusler spin-gapless semiconductors (SGS) are studied. The Slater–Pauling behaviours of the SGSs are discussed. The alloys are stable in the aspects of cohesion energy and formation energy. This is the first paper commented on 4d transition element based SGSs. Abstract: 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.