Electronic, magnetic and Fermi properties investigates on quaternary Heusler NiCoCrAl, NiCoCrGa and NiFeCrGa. (July 2015)

• Record Type: Journal Article
• Authors: Wei, Xiao-Ping; Zhang, Ya-Ling; Chu, Yan-Dong; Sun, Xiao-Wei; Sun, Ting; Guo, Peng; Deng, Jian-Bo
• Is Part Of: Journal of physics and chemistry of solids. Volume 82(2015:Jul.)
• Page Start: 28
• Page End: 35
• Publication Date: 2015-07
• Subjects: Intermetallic compounds -- Ab initio calculations -- Fermi surface -- Electronic structure -- Magnetic properties; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2015.03.003
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: Using the full-potential local-orbital minimum-basis method within the framework of density functional theory, we study the electronic, magnetic and Fermi properties of three quaternary Heusler compounds: NiCoCrAl, NiCoCrGa and NiFeCrGa. Results identify that these compounds are half-metallic ferromagnets with integer spin magnetic moment, and their spin moments follow the Slater–Pauling rule. Accordingly, the origin of gap and magnetic moment are also discussed. In addition, the Fermi surface is further plotted to explore the behavior of electronic states in the vicinity of Fermi level for these compounds. Finally, we argue the influence of tetragonal deformation on electronic and magnetic properties. Meanwhile, the possible L21 disorder is also discussed for NiCoCrAl and NiCoCrGa. Abstract : Graphical abstract: Abstract : Highlights: Quaternary Heusler compounds NiCoCrAl, NiCoCrGa and NiFeCrGa are studied by using first-principles. Results indicate that NiCoCrAl and NiCoCrGa are spin gapless semiconductors while it is half-metal for NiFeCrGa. Origin of gap and Slater–Pauling rule are illustrated for all compounds. Influence of tetragonal deformation on electronic and magnetic properties is discussed.