First principle study of ferromagnetism in Cr-doped in
                        2
                        O 
                        3

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

First principle study of ferromagnetism in Cr-doped in ₂ O ₃

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

Abstract

We present a first principle study of Cr-doped In ₂ O ₃ 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 language	English (US)
Pages (from-to)	907-914
Number of pages	8
Journal	Jiegou Huaxue
Volume	27
Issue number	8
State	Published - Dec 1 2008

Keywords

Curie temperature
DFT
DMS
Ferromagnetism
First-principle
In o

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abstract = " We present a first principle study of Cr-doped In 2 O 3 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. ",

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T1 - First principle study of ferromagnetism in Cr-doped in 2 O 3

AU - Xie, Zhi

AU - Cheng, Wen Dan

AU - Wu, Dong Sheng

AU - Huang, Shu Ping

AU - Hu, Jian Ming

AU - Zhang, Hao

AU - Hu, Hui

PY - 2008/12/1

Y1 - 2008/12/1

N2 - We present a first principle study of Cr-doped In 2 O 3 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.

AB - We present a first principle study of Cr-doped In 2 O 3 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.

KW - Curie temperature

KW - DFT

KW - DMS

KW - Ferromagnetism

KW - First-principle

KW - In o

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IS - 8

ER -

First principle study of ferromagnetism in Cr-doped in ₂ O ₃

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