Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

Hua Yang; Wenbo Mi; Haili Bai; Yingchun Cheng

doi:10.1039/c2ra21349d

Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

Hua Yang, Wenbo Mi, Haili Bai, Yingchun Cheng

Physical Sciences and Engineering

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

27 Scopus citations

Abstract

Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.

Original language	English (US)
Pages (from-to)	10708
Journal	RSC Advances
Volume	2
Issue number	28
DOIs	https://doi.org/10.1039/c2ra21349d
State	Published - 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by National Natural Science Foundation of China (51171126) and the Key Project of the Natural Science Foundation of Tianjin City (12JCZDJC27100).

ASJC Scopus subject areas

General Chemical Engineering
General Chemistry

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10.1039/c2ra21349d

Cite this

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title = "Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations",

abstract = "Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is {\textcopyright} 2012 The Royal Society of Chemistry.",

author = "Hua Yang and Wenbo Mi and Haili Bai and Yingchun Cheng",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by National Natural Science Foundation of China (51171126) and the Key Project of the Natural Science Foundation of Tianjin City (12JCZDJC27100).",

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doi = "10.1039/c2ra21349d",

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TY - JOUR

T1 - Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

AU - Yang, Hua

AU - Mi, Wenbo

AU - Bai, Haili

AU - Cheng, Yingchun

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by National Natural Science Foundation of China (51171126) and the Key Project of the Natural Science Foundation of Tianjin City (12JCZDJC27100).

PY - 2012

Y1 - 2012

N2 - Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.

AB - Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.

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U2 - 10.1039/c2ra21349d

DO - 10.1039/c2ra21349d

M3 - Article

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VL - 2

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JO - RSC Advances

JF - RSC Advances

IS - 28

ER -

Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

Abstract

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