Half-metallicity in the full-Heusler Fe 2MnP compound
Intermetallics, cilt.24, ss.56-59, 2012 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 24
- Basım Tarihi: 2012
- Doi Numarası: 10.1016/j.intermet.2012.01.030
- Dergi Adı: Intermetallics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.56-59
- Anahtar Kelimeler: A. Magnetic intermetallics, E. Ab-initio calculations, G. Magnetic applications
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
The electronic structure and magnetic properties of the Fe 2MnP 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 AlCu 2Mn-type structure is found to be preferable energy wise than the CuHg 2Ti-type structure for the full-Heusler Fe 2MnP and exhibits half-metallic ferromagnetism. The total spin moment is 4 μ B at the equilibrium lattice constant a 0 = 5.55 , 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 eV, and the spin-flip gap is of 0.09 eV. © 2012 Elsevier Ltd. All rights reserved.