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Title: The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface

Abstract

Based on the density functional theory, we investigated the electronic structures and magnetic properties of the oxygen adsorption on the defective cubic HfO{sub 2} (110) surface. The adsorption capacities of the perfect and defective surfaces follow in the sequence as: oxygen-deficient model >perfect surface >hafnium-deficient model. When the oxygen molecules adsorb on the nonmagnetic perfect HfO{sub 2} surface, the system has a local magnetic moment and the antiferromagnetic coupling is more stable. For the defective cubic HfO{sub 2} (110) surface, it is found that the oxygen vacancy is more easy to form than the hafnium vacancy by comparing the vacancy formation energy. And the hafnium vacancy could induce a large magnetic moment while the oxygen vacancy alone could not. After adsorption of the oxygen molecule, the nonmagnetic oxygen-deficient HfO{sub 2} model is transformed into the magnetic surface. On the contrary, the introduction of adsorbed oxygen molecule causes the magnetic moment of hafnium-deficient HfO{sub 2} surface to reduce. Additionally, if the oxygen molecules adsorb on the defective HfO{sub 2} (110) surface, the ferromagnetic coupling is energetically favorable.

Authors:
; ; ; ; ; ;  [1]
  1. Taiyuan University of Technology, Key Laboratory of Advanced Transducers and Intelligent Control System, Ministry of Education, College of Physics and Optoelectronics (China)
Publication Date:
OSTI Identifier:
22773715
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 10; 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; ADSORPTION; ANTIFERROMAGNETISM; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FORMATION HEAT; HAFNIUM; HAFNIUM OXIDES; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETIC SURFACES; OXYGEN; VACANCIES

Citation Formats

Jia, Hui, Liang, Wenhao, Zhou, Min, Cao, Ensi, Yang, Zhi, Hao, Wentao, and Zhang, Yongjia. The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface. United States: N. p., 2018. Web. doi:10.1007/S10948-018-4608-9.
Jia, Hui, Liang, Wenhao, Zhou, Min, Cao, Ensi, Yang, Zhi, Hao, Wentao, & Zhang, Yongjia. The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface. United States. doi:10.1007/S10948-018-4608-9.
Jia, Hui, Liang, Wenhao, Zhou, Min, Cao, Ensi, Yang, Zhi, Hao, Wentao, and Zhang, Yongjia. Mon . "The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface". United States. doi:10.1007/S10948-018-4608-9.
@article{osti_22773715,
title = {The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface},
author = {Jia, Hui and Liang, Wenhao and Zhou, Min and Cao, Ensi and Yang, Zhi and Hao, Wentao and Zhang, Yongjia},
abstractNote = {Based on the density functional theory, we investigated the electronic structures and magnetic properties of the oxygen adsorption on the defective cubic HfO{sub 2} (110) surface. The adsorption capacities of the perfect and defective surfaces follow in the sequence as: oxygen-deficient model >perfect surface >hafnium-deficient model. When the oxygen molecules adsorb on the nonmagnetic perfect HfO{sub 2} surface, the system has a local magnetic moment and the antiferromagnetic coupling is more stable. For the defective cubic HfO{sub 2} (110) surface, it is found that the oxygen vacancy is more easy to form than the hafnium vacancy by comparing the vacancy formation energy. And the hafnium vacancy could induce a large magnetic moment while the oxygen vacancy alone could not. After adsorption of the oxygen molecule, the nonmagnetic oxygen-deficient HfO{sub 2} model is transformed into the magnetic surface. On the contrary, the introduction of adsorbed oxygen molecule causes the magnetic moment of hafnium-deficient HfO{sub 2} surface to reduce. Additionally, if the oxygen molecules adsorb on the defective HfO{sub 2} (110) surface, the ferromagnetic coupling is energetically favorable.},
doi = {10.1007/S10948-018-4608-9},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 10,
volume = 31,
place = {United States},
year = {2018},
month = {10}
}