Half-Metallic Properties of the Mn2Te Telluride by a First-Principles Study
Journal of Superconductivity and Novel Magnetism, cilt.29, sa.11, ss.2799-2804, 2016 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 29 Sayı: 11
- Basım Tarihi: 2016
- Doi Numarası: 10.1007/s10948-016-3596-x
- Dergi Adı: Journal of Superconductivity and Novel Magnetism
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.2799-2804
- Anahtar Kelimeler: Ab initio calculations, Ferrimagnetism, Half metal, Spintronics
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
The electronic band structure, magnetic properties, and half-metallic properties of the Mn2Te compound in the C1b-type, CaF2-type, and Ni2In-type structures have been studied by using the full-potential linearized augmented plane wave (FPLAPW) method within the generalized gradient approximation (GGA). The ferrimagnetic ground state of the Mn2Te compound is the most stable with the C1b-type structure. The value of total magnetic moment, 2 μB/f.u. at the equilibrium lattice constant a0= 5.92 Å, agrees with the Slater–Pauling rule for the C1b-type Mn2Te compound. The Mn2Te compound with the C1b-type structure is found to be a half-metallic ferrimagnet with a half-metallic band gap of 1.19 eV. Half metallicity is kept for a broad range of lattice constants below 6.13 Å. The Curie temperature for the C1b-type structure is calculated to be 1231 K in the mean field approximation (MFA).