Magnetic and electronic properties of 3d transition-metal-doped In ₂ O ₃ : An ab initio study

Abstract

The magnetic and electronic properties of the transition metal (TM) (V, Cr, Mn, Fe, Co, Ni, Cu) doped In2O3 have been theoretically studied by using the density functional theory. When two TM ions are placed close to each other (TM-TM distance of about 3.4 Å), the ferromagnetic ordering is found to be the lowest-energy configuration. The only exception is Fe, which possesses a half-filled 3d band. However, for further separation distance of about 7.2 Å, only Co, Ni and Cu ions (having more than half-filled 3d band) still prefer the ferromagnetic orientation, while V, Cr, or Mn ions (having less than half-filled 3d band) prefer antiferromagnetic ordering. The energies of the 3d band for TM ions show a decrease with increasing TM atomic number. For V, Cr and Mn, the 3d bands are merged with the conduction band, and show less hybridization with the host valence band; while for Co, Ni and Cu, the 3d bands show strong hybridization with the host valence band mainly formed by the oxygen 2p state. In this situation, polarized holes are formed on the oxygen sites close to the TM ions. Moreover, V-doped In2O3 is found to meet the requirements for a strong donor-mediated ferromagnetism.

Effect of Transition‐Metal Cobalt Doping on the Thermoelectric Performance of In2O3 Ceramics

“…The 8 b site cations are coordinated by six oxygen anions forming the same In–O bond length of 2.19 Å, while the 24 d site cations are coordinated by six oxygens with three different In–O distances, viz. 2.12, 2.19, and 2.23 Å 17 . Based on the radii of Co 3+ (0.63 Å), Co 2+ (0.72 Å), and In 3+ (0.81 Å), the crystal lattice is expected to contract with Co doping contents.…”

Role of carrier and spin in tuning ferromagnetism in Mn and Cr-doped In2O3 thin films

“…In fact, many research groups [8][9][10][11][12][13] have done profound studies of RT ferromagnetism in TMs-doped In 2 O 3 materials, which present a well-defined crystalline structure with TMs ions substituting the In ions in the In 2 O 3 matrix and are free of parasitic phases. Even though considerable theoretical and experimental efforts have been done, there still exists a debate over the origin of ferromagnetism in this system.…”

Effect of annealing temperature on the magnetic properties of Zn0.97Al0.03O nanoparticles

“…Except for the magnetic transition metals, other elements which are also able to induce long‐range ferromagnetic order in semiconductor and oxide hosts do not show magnetic properties in their elemental forms 6–12. Recently, the intrinsic room temperature FM has also been shown theoretically and experimentally in materials such as Cu, V, Cr and Mn‐doped ZnO 6–12; C‐doped MgO, BaO and SrO 13; N or C‐doped CaO 14; Zn or V‐doped SnO 2 15, 16, Cu, Cr‐doped GaP 17 and GaN 18, 19; and Ti, Cr, V, Mn‐doped In 2 O 3 20, 21. It is proposed that the magnetic properties of materials are not only related to the presence of magnetic ions but also determined by the defects, which is named “ d 0 ferromagnetism” 22.…”