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

doi:10.1088/1674-1056/25/5/057103

中国物理B ›› 2016, Vol. 25 ›› Issue (5): 57103-057103.doi: 10.1088/1674-1056/25/5/057103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

Wei Zhang(张玮), Jie Huang(黄洁)

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

收稿日期:2015-12-04 修回日期:2016-01-12 出版日期:2016-05-05 发布日期:2016-05-05
通讯作者: Wei Zhang E-mail:zhangw@nfpc.edu.cn
基金资助:
Project supported by the Creative Plan Project of Nanjing Forest Police College, China (Grant Nos. 201512213045xy and 201512213007x).

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

Received:2015-12-04 Revised:2016-01-12 Online:2016-05-05 Published:2016-05-05
Contact: Wei Zhang E-mail:zhangw@nfpc.edu.cn
Supported by:
Project supported by the Creative Plan Project of Nanjing Forest Police College, China (Grant Nos. 201512213045xy and 201512213007x).

摘要/Abstract

摘要： 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 (V_o) 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 V_o, both the tensile strain and the compressive strain enhance the V_o formation. It is found that the competitions between the band energies and the electrostatic interactions are the dominant mechanisms in determining the V_o formation. We confirm that the V_o in SrFeO₂ would induce the n-type conductivity where the donor levels are occupied by the delocalized d_x²-_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.

关键词: first-principles calculations, strain, oxygen vacancy, electronic structure

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 (V_o) 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 V_o, both the tensile strain and the compressive strain enhance the V_o formation. It is found that the competitions between the band energies and the electrostatic interactions are the dominant mechanisms in determining the V_o formation. We confirm that the V_o in SrFeO₂ would induce the n-type conductivity where the donor levels are occupied by the delocalized d_x²-_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.

Key words: first-principles calculations, strain, oxygen vacancy, electronic structure

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

61.72.jd (Vacancies) 71.55.-i (Impurity and defect levels) 75.50.Ee (Antiferromagnetics)

张玮, 黄洁. First-principles study of strain effect on the formation and electronic structures of oxygen vacancy in SrFeO₂[J]. 中国物理B, 2016, 25(5): 57103-057103.

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[J]. Chin. Phys. B, 2016, 25(5): 57103-057103.

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

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

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