Half-metallic properties of Ti2FeSi full-Heusler compound
Journal of Physics and Chemistry of Solids, cilt.72, sa.11, ss.1358-1361, 2011 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 72 Sayı: 11
- Basım Tarihi: 2011
- Doi Numarası: 10.1016/j.jpcs.2011.08.017
- Dergi Adı: Journal of Physics and Chemistry of Solids
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1358-1361
- Anahtar Kelimeler: A. Magnetic materials, C. Ab initio calculations, D. Electronic structure
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
In this study, the electronic structure and magnetic properties of novel half-metallic Ti2FeSi full-Heusler compound with CuHg 2Ti-type structure were examined by density functional theory (DFT) calculations. The electronic band structures and density of states of the Ti2FeSi compound show the spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.45 eV, and the spin-flip gap is of 0.43 eV. Fe atom shows only a small magnetic moment and its magnetic moment is antiparallel to that of Ti atoms, which is indicative of ferrimagnetism in Ti2FeSi compound. The Ti2FeSi Heusler compound has a magnetic moment of 2 μB at the equilibrium lattice constant a=5.997 Å. © 2011 Elsevier Ltd. All rights reserved.