J Supercond Nov Magn DOI 10.1007/s10948-016-3596-x ORIGINAL PAPER Half-Metallic Properties of the Mn 2 Te Telluride by a First-Principles Study Selc ¸uk Kervan 1 · Nazmiye Kervan 1 Received: 8 June 2016 / Accepted: 14 June 2016 © Springer Science+Business Media New York 2016 Abstract The electronic band structure, magnetic proper- ties, and half-metallic properties of the Mn 2 Te compound in the C1 b -type, CaF 2 -type, and Ni 2 In-type structures have been studied by using the full-potential linearized aug- mented plane wave (FPLAPW) method within the gener- alized gradient approximation (GGA). The ferrimagnetic ground state of the Mn 2 Te compound is the most stable with the C1 b -type structure. The value of total magnetic moment, 2 μ B /f.u. at the equilibrium lattice constant a 0 = 5.92 ˚ A, agrees with the Slater–Pauling rule for the C1 b -type Mn 2 Te compound. The Mn 2 Te compound with the C1 b - 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 ˚ A. The Curie temperature for the C1 b -type structure is calculated to be 1231 K in the mean field approximation (MFA). Keywords Ab initio calculations · Half metal · Spintronics · Ferrimagnetism 1 Introduction The potential device applications in spintronics such as magnetic sensors and nonvolatile magnetic random access  Selc ¸uk Kervan skervan@gazi.edu.tr 1 Physics Department, Polatlı Arts and Sciences Faculty, Gazi University, 06900, Polatlı, Ankara, Turkey memories (MRAM) have triggered the search for the new half-metallic materials, since the discovery of the half- metallic ferromagnetic PtMnSb and NiMnSb half-Heusler compounds [1, 2]. Both the charge and spin degree of freedom of the electrons are used in the spintronics [3]. Materials, metals in a one-spin band channel and semicon- ductors or insulators in the other spin band channel, are called half-metallic materials and show a unique 100 % spin polarization at the Fermi energy [4, 5]. First-principles electronic structure calculations based on density functional theory has a vital role for the prediction of half metals. Up to now, many materials such as half- and full-Heusler com- pounds [6–10], dilute magnetic semiconductors [11, 12], metallic oxides [13, 14], and transition-metal chalcogenides and pnictides [15–19] have been proposed as half metallic by ab initio calculations. Recently, the half metallicity has been reported in some binary compounds, e.g., Mn 2 Z (Z = P, Ge, As, Sb) [20], Mn 2 Sn [21], and Fe 2 Z (Z = As, In, Sn, Sb) [22]. The strong hybridization between the 3d orbitals of the metal atoms has a key role for the formation of the half- metallic band gap in the half-Heusler alloys [20]. Unlike the ternary XYZ half-Heusler compounds, the X and Y ele- ments are the same in the binary half-Heusler compounds. Therefore, it is interesting to study the electronic structure of the binary half-Heusler alloys to discover new half-metallic materials. Since the magnetic properties and the electronic structure of the binary telluride compounds have been rarely investigated both experimentally and theoretically to find a new spintronic material with a high Curie temperature, we studied the electronic structure of the Mn 2 Te compound using the full-potential linearized augmented plane wave method (FPLAPW).