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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.… Click to show full 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 μB per vacancy. The moment is highly localized, confined nearly exclusively on the Se atoms adjacent to the vacancy, and mainly originates from the Se 4p electrons. The moment distribution indicates strongly anisotropic exchange bonds between vacancy moments.
Journal Title: Superlattices and Microstructures
Year Published: 2017
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