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Chin. Phys. B, 2016, Vol. 25(5): 057103    DOI: 10.1088/1674-1056/25/5/057103

First-principles study of strain effect on the formation and electronic structures of oxygen vacancy in SrFeO2

Wei Zhang(张玮)1, Jie Huang(黄洁)2
1. Physics Group of Department of Criminal Science and Technology, Nanjing Forest Police College, Nanjing 210023, China;
2. Department of Physics, Nanjing Normal University, Nanjing 210023, China
Abstract  Motivated by recent experimental observations of metallic conduction in the quasi-two-dimensional SrFeO2, we study the epitaxial strain effect on the formation and electronic structures of oxygen vacancy (Vo) by first-principles calculations. The bulk SrFeO2 is found to have the G-type antiferromagnetic ordering (G-AFM) at zero strain, which agrees with the experiment. Under compressive strain the bulk SrFeO2 keeps the G-AFM and has the trend of Mott insulator-metal transition. Different from most of the previous similar work about the strain effect on Vo, both the tensile strain and the compressive strain enhance the Vo formation. It is found that the competitions between the band energies and the electrostatic interactions are the dominant mechanisms in determining the Vo formation. We confirm that the Vo in SrFeO2 would induce the n-type conductivity where the donor levels are occupied by the delocalized dx2-y2 electrons. It is suggested that the vanishing of n-type conductivity observed by the Hall measurement on the strained films are caused by the shift of donor levels into the conduction band. These results would provide insightful information for the realization of metallic conduction in SrFeO2.
Keywords:  first-principles calculations      strain      oxygen vacancy      electronic structure     
Received:  04 December 2015      Published:  05 May 2016
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  61.72.jd (Vacancies)  
  71.55.-i (Impurity and defect levels)  
  75.50.Ee (Antiferromagnetics)  
Fund: Project supported by the Creative Plan Project of Nanjing Forest Police College, China (Grant Nos. 201512213045xy and 201512213007x).
Corresponding Authors:  Wei Zhang     E-mail:

Cite this article: 

Wei Zhang(张玮), Jie Huang(黄洁) First-principles study of strain effect on the formation and electronic structures of oxygen vacancy in SrFeO2 2016 Chin. Phys. B 25 057103

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