First-Principle Investigations of Structural, Electronic, and Half-Metallic Ferromagnetic Properties in In1-xTMxP(TM = Cr, Mn)

作者：Boutaleb M^*; Tadjer A; Doumi B; Djedid A; Yakoubi A; Dahmane F; Abbar B

来源：Journal of Superconductivity and Novel Magnetism, 2014, 27(7): 1603-1614.

DOI：10.1007/s10948-014-2540-1

• Spintronics
• Half metals
• Ferromagnetic properties
• Electronic structures
• (Cr center dot Mn)-doped InP

First-principle calculations within the framework of density functional theory are employed to study the structural, electronic, and half-metallic ferromagnetic properties of In1-x (TM) (x) P (TM = Cr, Mn) at concentrations (x = 0.0625, 0.125, 0.25)of transition metal in zinc blende phase. The investigations of electronic and magnetic properties indicate that In1-xTM (x) P (TM = Cr, Mn) at x = 0.0625, 0.125, and 0.25 are half-metallic ferromagnets with 100 % magnetic spin polarization. On the one hand, the total magnetization is an integer Bohr magneton of 3 mu (B) and 4 mu (B) for In1-xCr (x) P and In1-xMn (x) P, respectively, which confirms the half-metallic feature of In1-xTM (x) P compounds. On the other hand, the densities of states of majority-spin states show that the large hybridization between 3p (P) and 3d (TM) partially filled states dominates the gap, which stabilizes the ferromagnetic state configuration associated with double-exchange mechanism. The band structures depict that half-metallic gap at x = 0.0625 is 0.404 eV for In1-xCr (x) P which is higher than 0.125 eV for In1-xMn (x) P. Therefore, the largest half-metallic gap in In1-xCr (x) P at low concentration x = 0.0625 reveals that Cr-doped InP seem to be a more potential candidate than that Mn-doped InP for spin injection applications in the field of spintronic devices.

• 出版日期2014-7