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^*

^*Corresponding author for this work

Graduate Institute of Mass Communication

Research output: Contribution to journal › Article › peer-review

26 Citations (Scopus)

Abstract

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

Original language	English
Pages (from-to)	289-294
Number of pages	6
Journal	Journal of Alloys and Compounds
Volume	586
DOIs	https://doi.org/10.1016/j.jallcom.2013.10.043
Publication status	Published - 2014

Keywords

Double perovskite structure
First-principle density functional Theory
Half-metallic materials

ASJC Scopus subject areas

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.jallcom.2013.10.043

Cite this

@article{0731e0bcfea7483d8d4420429ea69428,

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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