Theoretical prediction of half-metallic materials in double perovskites Sr2Cr(Co)B'O6 (B' = Y, La, Zr, and Hf) and Sr 2V(Fe)B'O6 (B' = Zr and Hf)

Y. P. Liu; H. R. Fuh; Z. R. Xiao; Y. K. Wang

doi:10.1016/j.jallcom.2013.10.043

Theoretical prediction of half-metallic materials in double perovskites Sr₂Cr(Co)B'O₆ (B' = Y, La, Zr, and Hf) and Sr ₂V(Fe)B'O₆ (B' = Zr and Hf)

Y. P. Liu, H. R. Fuh, Z. R. Xiao, Y. K. Wang^*

^*此作品的通信作者

大眾傳播研究所

研究成果: 雜誌貢獻 › 期刊論文 › 同行評審

22 引文斯高帕斯（Scopus）

摘要

In this work, we have investigated stable half-metallic materials of the double perovskites Sr₂B B'O_6: Sr₂Cr(Co) B'O₆ (B' = Y, La, Zr and Hf) and Sr₂V(Fe) B'O₆ (B' = Zr and Hf). Based on the density functional theory, the calculations are conducted with full structural optimization. Generalized gradient approximation (GGA) and additional correlation effect (GGA+U) are used. In the GGA+U scheme, the energy gaps of Sr₂CoZrO₆ are opened in both spin-channels and become ferromagnetic insulators (FM-Is); Sr ₂CoZrO₆, Sr₂CoHfO₆, Sr ₂FeZrO₆, and Sr₂FeHfO₆ transfer from low-spin state to high-spin state. The half metallicity are attributed by the double-exchange interaction mechanism via the B(t_2g)-O(2p)-B'(t _2g) π-bounding. Crown

原文	英語
頁（從 - 到）	289-294
頁數	6
期刊	Journal of Alloys and Compounds
卷	586
DOIs	https://doi.org/10.1016/j.jallcom.2013.10.043
出版狀態	已發佈 - 2014

ASJC Scopus subject areas

材料力學
機械工業
金屬和合金
材料化學

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10.1016/j.jallcom.2013.10.043

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title = "Theoretical prediction of half-metallic materials in double perovskites Sr2Cr(Co)B'O6 (B' = Y, La, Zr, and Hf) and Sr 2V(Fe)B'O6 (B' = Zr and Hf)",

abstract = "In this work, we have investigated stable half-metallic materials of the double perovskites Sr2B B'O6: Sr2Cr(Co) B'O6 (B' = Y, La, Zr and Hf) and Sr2V(Fe) B'O6 (B' = Zr and Hf). Based on the density functional theory, the calculations are conducted with full structural optimization. Generalized gradient approximation (GGA) and additional correlation effect (GGA+U) are used. In the GGA+U scheme, the energy gaps of Sr2CoZrO6 are opened in both spin-channels and become ferromagnetic insulators (FM-Is); Sr 2CoZrO6, Sr2CoHfO6, Sr 2FeZrO6, and Sr2FeHfO6 transfer from low-spin state to high-spin state. The half metallicity are attributed by the double-exchange interaction mechanism via the B(t2g)-O(2p)-B'(t 2g) π-bounding. Crown",

keywords = "Double perovskite structure, First-principle density functional Theory, Half-metallic materials",

author = "Liu, {Y. P.} and Fuh, {H. R.} and Xiao, {Z. R.} and Wang, {Y. K.}",

note = "Funding Information: The calculations were conducted at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge the resource support from the Computational Materials Research Focus Group, and the financial support from Dr. Chun-Yen Chang and the Center for General Education of National Normal University. We also thank the NCHC for the use of their facilities.",

year = "2014",

doi = "10.1016/j.jallcom.2013.10.043",

language = "English",

volume = "586",

pages = "289--294",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier BV",

}

TY - JOUR

T1 - Theoretical prediction of half-metallic materials in double perovskites Sr2Cr(Co)B'O6 (B' = Y, La, Zr, and Hf) and Sr 2V(Fe)B'O6 (B' = Zr and Hf)

AU - Liu, Y. P.

AU - Fuh, H. R.

AU - Xiao, Z. R.

AU - Wang, Y. K.

N1 - Funding Information: The calculations were conducted at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge the resource support from the Computational Materials Research Focus Group, and the financial support from Dr. Chun-Yen Chang and the Center for General Education of National Normal University. We also thank the NCHC for the use of their facilities.

PY - 2014

Y1 - 2014

N2 - In this work, we have investigated stable half-metallic materials of the double perovskites Sr2B B'O6: Sr2Cr(Co) B'O6 (B' = Y, La, Zr and Hf) and Sr2V(Fe) B'O6 (B' = Zr and Hf). Based on the density functional theory, the calculations are conducted with full structural optimization. Generalized gradient approximation (GGA) and additional correlation effect (GGA+U) are used. In the GGA+U scheme, the energy gaps of Sr2CoZrO6 are opened in both spin-channels and become ferromagnetic insulators (FM-Is); Sr 2CoZrO6, Sr2CoHfO6, Sr 2FeZrO6, and Sr2FeHfO6 transfer from low-spin state to high-spin state. The half metallicity are attributed by the double-exchange interaction mechanism via the B(t2g)-O(2p)-B'(t 2g) π-bounding. Crown

AB - In this work, we have investigated stable half-metallic materials of the double perovskites Sr2B B'O6: Sr2Cr(Co) B'O6 (B' = Y, La, Zr and Hf) and Sr2V(Fe) B'O6 (B' = Zr and Hf). Based on the density functional theory, the calculations are conducted with full structural optimization. Generalized gradient approximation (GGA) and additional correlation effect (GGA+U) are used. In the GGA+U scheme, the energy gaps of Sr2CoZrO6 are opened in both spin-channels and become ferromagnetic insulators (FM-Is); Sr 2CoZrO6, Sr2CoHfO6, Sr 2FeZrO6, and Sr2FeHfO6 transfer from low-spin state to high-spin state. The half metallicity are attributed by the double-exchange interaction mechanism via the B(t2g)-O(2p)-B'(t 2g) π-bounding. Crown

KW - Double perovskite structure

KW - First-principle density functional Theory

KW - Half-metallic materials

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DO - 10.1016/j.jallcom.2013.10.043

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JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -

Theoretical prediction of half-metallic materials in double perovskites Sr2Cr(Co)B'O6 (B' = Y, La, Zr, and Hf) and Sr 2V(Fe)B'O6 (B' = Zr and Hf)

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ASJC Scopus subject areas

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Theoretical prediction of half-metallic materials in double perovskites Sr₂Cr(Co)B'O₆ (B' = Y, La, Zr, and Hf) and Sr ₂V(Fe)B'O₆ (B' = Zr and Hf)