First principle study of ferromagnetism in Cr-doped in2O 3

Zhi Xie, Wen Dan Cheng, Dong Sheng Wu, Shu Ping Huang, Jian Ming Hu, Hao Zhang, Hui Hu

Research output: Contribution to journalArticlepeer-review


We present a first principle study of Cr-doped In2O3 system using density functional theory. The obtained results show that the Cr ion prefers the cation site of the center of trigonally distorted octahedron and converges to high spin-polarized configuration in the ground state. The hybridization between d-states and the donor states is strong, and the spin-split donor impurity-band model is found to be the most favorable mechanism for the ferromagnetism in this system. The good ferromagnetic property of high Curie temperature is discussed in view of the electronic structure analyses.

Original languageEnglish (US)
Pages (from-to)907-914
Number of pages8
JournalJiegou Huaxue
Issue number8
StatePublished - 2008


  • Curie temperature
  • DFT
  • DMS
  • Ferromagnetism
  • First-principle
  • Ino


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