Electronic structure of M-doped ZnGa2O4 (M = Mn, Fe, Co, Ni) spinel using DV-Xα method

Moriyasu Nonaka, Shigenori Matsushima, Masataka Mizuno, Chao Nan Xu

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1 Citation (Scopus)


Molecular orbital (MO) calculations were carried out by the DV-Xα method to clarify the effect of an impurity on the electronic structures of ZnGa2O4 crystal. In the calculation for M-doped ZnGa2O4 (M being one of the following metals: Mn, Fe, Co, Ni), the new energy states originating from M 3d orbitals appear in the band gap. The gap states split into two energies; the lower state is doubly degenerate e states, the higher one being triply degenerate t2 states, as predicted by the ligand field theory. These levels tend to decrease in energy as the atomic number of the transition metal ion increases. Furthermore, M-O bonding becomes more covalent with increasing the atomic number of the transition metal ion.

Original languageEnglish
Pages (from-to)303-306
Number of pages4
JournalKey Engineering Materials
Publication statusPublished - Jan 1 2002
EventAsian Ceramic Science for Electronics II Proceedings of the 2nd Asian Meeting of Electroceramics - Kawasaki, Japan
Duration: Oct 1 2001Oct 1 2001

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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