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Abstract Geometries and electronic properties of Eu12 and (EuX)12 (X = N, O, and S) cages with D2h symmetry are investigated by first-principles density functional theory with Perdew-Burke-Ernzerhof exchange-correlation. The calculated total… Click to show full abstract
Abstract Geometries and electronic properties of Eu12 and (EuX)12 (X = N, O, and S) cages with D2h symmetry are investigated by first-principles density functional theory with Perdew-Burke-Ernzerhof exchange-correlation. The calculated total magnetic moments of stable (EuX)12 (X = N, O, and S) and Eu12 cages are respective 18, 20, 14 and 26 μB. Their stability and electronic states for (EuN)12, (EuS)12, (EuO)12, and Eu12 cages are predicted, the coatings of N, O, and S atoms give rise to attenuation effect to magnetic moments and enhance stabilities of Eu12 cage. The narrowband features of (EuX)12 cages can be applied in solar cell and spintronic devices.
Journal Title: Journal of Alloys and Compounds
Year Published: 2020
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