Half-metallic ferromagnetism in Cd1−xTMxSe (TM = Cr, V and Mn) semiconductors

Electronic structures and magnetic properties of transition-metal-doped ternary systems based on zinc-blende CdSe compound are systematically explored using first-principles full-potential lineralized augmented plane-wave method. From the analysis of the spin-dependent density of states, band structure and magnetic moments, half-metallic ferromagnetism is obtained in the Cr- and V-doped systems with an integer value of 3μB and 4μB per unit cell for μ/x ratio, whereas Mn-doped systems show magnetic semiconducting character with a magnetic moment 5μB per unit cell. Half-metallic ferromagnetism comes mainly from spin-polarization of electrons in TM-d orbitals. It is also noted that the half-metallic gaps are increased with increasing TM (TM = Cr, V and Mn) concentrations, which make these materials possible candidates for spin injection in spintronic devices.