Magnetic and electronic properties of 3d transition-metal-doped In2O3: An ab initio study

Magnetic and electronic properties of 3d transition-metal-doped In2O3 : An ab initio study

QC 20100525
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 angstrom), 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 angstrom, 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.

Araujo, Carlos MoysesUppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen(Swepub:kth)u1wimzjk (author)
Ahuja, RajeevUppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen(Swepub:kth)u1l4ct57 (author)
Uppsala universitetFysiska institutionen (creator_code:org_t)

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