Spintronic properties of the Ti2CoB Heusler compound by density functional theory
Solid State Communications, cilt.151, sa.17, ss.1162-1164, 2011 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 151 Sayı: 17
- Basım Tarihi: 2011
- Doi Numarası: 10.1016/j.ssc.2011.05.008
- Dergi Adı: Solid State Communications
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1162-1164
- Anahtar Kelimeler: A. Magnetically ordered materials, D. Electronic band structure
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
The electronic structure and magnetic properties of the Ti2CoB Heusler compound with a high-ordered CuHg2Ti structure were investigated using the self-consistent full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). Spin-polarized calculations show that the Ti2CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μB at the equilibrium lattice constant, a=5.74 . The Ti2CoB Heusler compound is ferromagnetic below the equilibrium lattice constant and ferrimagnetic above the equilibrium lattice constant. A large peak in majority-spin DOS and an energy gap in minority-spin DOS are observed at the Fermi level, yielding a spin polarization of 100%. A spin polarization higher than 90% is achieved for a wide range of lattice constants between 5.6 and 6.0 . © 2011 Elsevier Ltd. All rights reserved.