skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-principles electronic structure and formation energies of group V and VII impurities in the α-Fe{sub 2}O{sub 3} alloys

Abstract

Based on density functional theory, the electronic structures, formation energy, and transition level of the selected group V and VII impurities in α-Fe{sub 2}O{sub 3} are investigated by means of first-principles methods. Numerical results show that the group V and VII atoms-doped α-Fe{sub 2}O{sub 3} can be energetically favorable under the Fe-rich condition. Group V atom substituting O atom can induce the acceptor impurity level, while the deep donor impurity states are formed inside the band gap when group VII atom substitute O atom in the α-Fe{sub 2}O{sub 3}. Moreover, our results show that halogen atom F substituting O atom should be very easy in the α-Fe{sub 2}O{sub 3}. In addition, our results also show that for both group V and VII atom-doped α-Fe{sub 2}O{sub 3}, the upper sides of valence band are modified obviously, while the conduction band edge does not change.

Authors:
 [1];  [2];  [3];  [1]
  1. Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
  2. (China)
  3. International Laboratory for Quantum Functional Materials of Henan, Zhengzhou University, Zhengzhou, Henan 450001 (China)
Publication Date:
OSTI Identifier:
22305998
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALLOYS; ATOMS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; FERRITES; FORMATION HEAT; IMPURITIES; IRON OXIDES; IRON-ALPHA; VALENCE

Citation Formats

Xia, Congxin, E-mail: cxia@uta.edu, International Laboratory for Quantum Functional Materials of Henan, Zhengzhou University, Zhengzhou, Henan 450001, Jia, Yu, and Zhang, Qiming. First-principles electronic structure and formation energies of group V and VII impurities in the α-Fe{sub 2}O{sub 3} alloys. United States: N. p., 2014. Web. doi:10.1063/1.4896224.
Xia, Congxin, E-mail: cxia@uta.edu, International Laboratory for Quantum Functional Materials of Henan, Zhengzhou University, Zhengzhou, Henan 450001, Jia, Yu, & Zhang, Qiming. First-principles electronic structure and formation energies of group V and VII impurities in the α-Fe{sub 2}O{sub 3} alloys. United States. doi:10.1063/1.4896224.
Xia, Congxin, E-mail: cxia@uta.edu, International Laboratory for Quantum Functional Materials of Henan, Zhengzhou University, Zhengzhou, Henan 450001, Jia, Yu, and Zhang, Qiming. Sun . "First-principles electronic structure and formation energies of group V and VII impurities in the α-Fe{sub 2}O{sub 3} alloys". United States. doi:10.1063/1.4896224.
@article{osti_22305998,
title = {First-principles electronic structure and formation energies of group V and VII impurities in the α-Fe{sub 2}O{sub 3} alloys},
author = {Xia, Congxin, E-mail: cxia@uta.edu and International Laboratory for Quantum Functional Materials of Henan, Zhengzhou University, Zhengzhou, Henan 450001 and Jia, Yu and Zhang, Qiming},
abstractNote = {Based on density functional theory, the electronic structures, formation energy, and transition level of the selected group V and VII impurities in α-Fe{sub 2}O{sub 3} are investigated by means of first-principles methods. Numerical results show that the group V and VII atoms-doped α-Fe{sub 2}O{sub 3} can be energetically favorable under the Fe-rich condition. Group V atom substituting O atom can induce the acceptor impurity level, while the deep donor impurity states are formed inside the band gap when group VII atom substitute O atom in the α-Fe{sub 2}O{sub 3}. Moreover, our results show that halogen atom F substituting O atom should be very easy in the α-Fe{sub 2}O{sub 3}. In addition, our results also show that for both group V and VII atom-doped α-Fe{sub 2}O{sub 3}, the upper sides of valence band are modified obviously, while the conduction band edge does not change.},
doi = {10.1063/1.4896224},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 11,
volume = 116,
place = {United States},
year = {2014},
month = {9}
}