Half-metallicity in the full-Heusler Fe₂MnP compound

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• 作者：Nazmiye Kervan ; ^{nazmiye.kervan@nevsehir.edu.tr} ; Selç ; uk Kervan
• 关键词：A. Magnetic intermetallics ; E. Ab-initio calculations ; G. Magnetic applications
• 刊名：Intermetallics
• 出版年：2012
• 期刊代码：36_09669795
• 类别：ms
• 出版时间：May, 2012
• 卷：24
• 期：Complete
• 页码：56-59
• 文件大小：548 K

摘要

The electronic structure and magnetic properties of the Fe₂MnP full-Heusler compound are studied on the basis of band-structure calculations, using the state-of-the-art full-potential linearized augmented plane wave (FLAPW) method. The calculations are performed within the generalized gradient approximation (GGA). The AlCu₂Mn-type structure is found to be preferable energy wise than the CuHg₂Ti-type structure for the full-Heusler Fe₂MnP and exhibits half-metallic ferromagnetism. The total spin moment is 4 渭_B at the equilibrium lattice constant a₀聽=聽5.55聽脜, which agrees with the Slater-Pauling rule. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.43聽eV, and the spin-flip gap is of 0.09聽eV.