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

Title: Origin of the Magnetism in Undoped and Mn-Doped In{sub 2}O{sub 3}: A First-Principles Study

Abstract

The magnetism of undoped and Mn-doped In{sub 2}O{sub 3} has been investigated by employing density functional calculations. For undoped In{sub 2}O{sub 3}, a neutral In vacancy in In{sub 2}O{sub 3} leads to the formation of a net moment of 3 μ{sub B}, which originates from the strong spin polarization of 2p orbitals of O atoms. While, Mn-doped In{sub 2}O{sub 3} system shows robust ferromagnetism which can be attributed to the p-d hybridization between Mn and their neighboring O atoms. In addition, because two O atoms between the two Mn atoms are removed, the ground state of the system have a transformation from the ferromagnetic to the antiferromagnetic state, which further demonstrates that the ferromagnetism is mediated through the p-d interaction.

Authors:
; ;  [1]
  1. Yunnan Normal University, Yunnan Provincial Key Laboratory for Photoelectric Information Technology (China)
Publication Date:
OSTI Identifier:
22773893
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 8; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; ATOMS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ENERGY-LEVEL TRANSITIONS; FERROMAGNETISM; GROUND STATES; HYBRIDIZATION; INDIUM OXIDES; MANGANESE; OXYGEN; P STATES; SPIN ORIENTATION; VACANCIES

Citation Formats

Wang, Qianjin, Tan, Qiuhong, and Liu, Yingkai. Origin of the Magnetism in Undoped and Mn-Doped In{sub 2}O{sub 3}: A First-Principles Study. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4494-6.
Wang, Qianjin, Tan, Qiuhong, & Liu, Yingkai. Origin of the Magnetism in Undoped and Mn-Doped In{sub 2}O{sub 3}: A First-Principles Study. United States. doi:10.1007/S10948-017-4494-6.
Wang, Qianjin, Tan, Qiuhong, and Liu, Yingkai. Wed . "Origin of the Magnetism in Undoped and Mn-Doped In{sub 2}O{sub 3}: A First-Principles Study". United States. doi:10.1007/S10948-017-4494-6.
@article{osti_22773893,
title = {Origin of the Magnetism in Undoped and Mn-Doped In{sub 2}O{sub 3}: A First-Principles Study},
author = {Wang, Qianjin and Tan, Qiuhong and Liu, Yingkai},
abstractNote = {The magnetism of undoped and Mn-doped In{sub 2}O{sub 3} has been investigated by employing density functional calculations. For undoped In{sub 2}O{sub 3}, a neutral In vacancy in In{sub 2}O{sub 3} leads to the formation of a net moment of 3 μ{sub B}, which originates from the strong spin polarization of 2p orbitals of O atoms. While, Mn-doped In{sub 2}O{sub 3} system shows robust ferromagnetism which can be attributed to the p-d hybridization between Mn and their neighboring O atoms. In addition, because two O atoms between the two Mn atoms are removed, the ground state of the system have a transformation from the ferromagnetic to the antiferromagnetic state, which further demonstrates that the ferromagnetism is mediated through the p-d interaction.},
doi = {10.1007/S10948-017-4494-6},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 8,
volume = 31,
place = {United States},
year = {2018},
month = {8}
}