Defect-induced magnetism in two-dimensional NbSe2. (January 2017)

• Record Type: Journal Article
• Authors: Manchanda, P.; Skomski, R.
• Is Part Of: Superlattices and microstructures. Volume 101(2017)
• Page Start: 349
• Page End: 353
• Publication Date: 2017-01
• Subjects: Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2016.11.068
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: The energetics and magnetism of perfect and vacancy-containing two-dimensional NbSe2 monolayers is investigated by first-principle calculations. It has been found the single Se vacancy has the lowest formation energy. Perfect NbSe2 monolayers, as well as monolayers containing single-selenium and double-selenium vacancies, are nonmagnetic metallic. However, Nb vacancies create a magnetic moment of 1.5 μ B per vacancy. The moment is highly localized, confined nearly exclusively on the Se atoms adjacent to the vacancy, and mainly originates from the Se 4 p electrons. The moment distribution indicates strongly anisotropic exchange bonds between vacancy moments. Highlights: The energetics and magnetism of defect containing NbSe2 monolayers are investigated by first-principle calculations. Single Se vacancy has the lowest formation energy but it is nonmagnetic metallic. Nb vacancies create a magnetic moment of 1.5 μ B per missing Nb atom caused by Se 4 p electrons.