Half-metallic ferromagnetism in KCaNX (X = O, S, and Se) quaternary Heusler compounds: A first-principles study. (May 2017)

• Record Type: Journal Article
• Authors: Du, Jiangtao; Dong, Shengjie; Wang, Xiaotian; Rozale, Habib; Zhao, Hui; Wang, Liying; Feng, Liefeng
• Is Part Of: Superlattices and microstructures. Volume 105(2017)
• Page Start: 39
• Page End: 47
• Publication Date: 2017-05
• Subjects: Computational physics -- First-principles calculations -- Half-metallic ferromagnetism -- Quaternary Heusler compounds; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2016.12.055
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: On the basis of ab initio calculations, we explored the electronic structures and magnetic properties of quaternary alloys KCaN X ( X = O, S, and Se) with full-Heusler structure. Results showed that type-1 is the most favorable atomic arrangement where N, K, X, and Ca occupy (0, 0, 0), (0.25, 0.25, 0.25), (0.5, 0.5, 0.5), and (0.75, 0.75, 0.75) sites, respectively. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 μ B, which predominantly derives from the strong spin polarization of p channels of N hybridized with X elements. The predicted half-metallic gaps are 0.83, 0.81, and 0.82 eV for KCaNO, KCaNS, and KCaNSe, respectively. In addition, the calculated negative values of formation energies indicate that all these composites are thermodynamically stable and thus could be synthesized with appropriate experiment conditions in the future. Graphical abstract: Highlights: The magnetic properties of quaternary Heusler compounds without transition-metal and rare-earth elements have been studied. The magnetic ground state of these compounds is ferromagnetic coupling order. The calculated negative formation energies indicate that these compounds are thermodynamically stable.