Expansion research on half-metallic materials in double perovskites of Sr2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; And BB′ = FeTc)

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

doi:10.1016/j.commatsci.2014.05.013

Expansion research on half-metallic materials in double perovskites of Sr₂BB′O₆ (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; And BB′ = FeTc)

Y. P. Liu, H. R. Fuh, 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

Calculations with full structural optimization were conducted by generalized gradient approximation (GGA) with correlation effect correction (GGA + U) based on density functional theory. The stable structures, magnetic stable phases, and electronic structures of the double perovskites of Sr ₂BB′O₆ (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; and BB′ = FeTc) were investigated. All compounds, except for Sr₂NiMoO₆ and Sr₂NiWO₆, can be half-metallic (HM) materials in the GGA scheme; Sr₂NiMoO₆ and Sr₂NiWO₆ are ferromagnetic (FM) insulators. Sr ₂FeTcO₆, Sr₂CoWO₆, and Sr ₂NiTcO₆ are stable ferrimagnetic (FiM)-HM compounds in the GGA and GGA + U schemes. Given the small energy difference between their antiferromagnetic and FiM states, Sr₂CoTcO₆, Sr ₂CuMoO₆, Sr₂NiMoO₆, Sr ₂NiWO₆, and Sr₂NiReO₆ can coexist. The mechanisms of the HM-FiM properties can be described by d-d′ hybridization with double-exchange interaction.

Original language	English
Pages (from-to)	63-68
Number of pages	6
Journal	Computational Materials Science
Volume	92
DOIs	https://doi.org/10.1016/j.commatsci.2014.05.013
Publication status	Published - 2014 Sept

Keywords

Double perovskite structure
First-principle density functional theory
Half-metallic material

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

Access to Document

10.1016/j.commatsci.2014.05.013

Cite this

@article{c9c969721a194c4984fd927a68724e14,

title = "Expansion research on half-metallic materials in double perovskites of Sr2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; And BB′ = FeTc)",

abstract = "Calculations with full structural optimization were conducted by generalized gradient approximation (GGA) with correlation effect correction (GGA + U) based on density functional theory. The stable structures, magnetic stable phases, and electronic structures of the double perovskites of Sr 2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; and BB′ = FeTc) were investigated. All compounds, except for Sr2NiMoO6 and Sr2NiWO6, can be half-metallic (HM) materials in the GGA scheme; Sr2NiMoO6 and Sr2NiWO6 are ferromagnetic (FM) insulators. Sr 2FeTcO6, Sr2CoWO6, and Sr 2NiTcO6 are stable ferrimagnetic (FiM)-HM compounds in the GGA and GGA + U schemes. Given the small energy difference between their antiferromagnetic and FiM states, Sr2CoTcO6, Sr 2CuMoO6, Sr2NiMoO6, Sr 2NiWO6, and Sr2NiReO6 can coexist. The mechanisms of the HM-FiM properties can be described by d-d′ hybridization with double-exchange interaction.",

keywords = "Double perovskite structure, First-principle density functional theory, Half-metallic material",

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

note = "Funding Information: The authors gratefully acknowledge the Computational Materials Research Focus Group for their resource support, the National Science Council, and the National Center for High-Performance Computing of Taiwan for their computer time and facilities, and Mr. Wen-Zong Chang for his helpful discussions. Y.K. Wang would also like to thank Chun-Yen Chang for the financial support received from the Science Education Center.",

year = "2014",

month = sep,

doi = "10.1016/j.commatsci.2014.05.013",

language = "English",

volume = "92",

pages = "63--68",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

}

TY - JOUR

T1 - Expansion research on half-metallic materials in double perovskites of Sr2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; And BB′ = FeTc)

AU - Liu, Y. P.

AU - Fuh, H. R.

AU - Wang, Y. K.

N1 - Funding Information: The authors gratefully acknowledge the Computational Materials Research Focus Group for their resource support, the National Science Council, and the National Center for High-Performance Computing of Taiwan for their computer time and facilities, and Mr. Wen-Zong Chang for his helpful discussions. Y.K. Wang would also like to thank Chun-Yen Chang for the financial support received from the Science Education Center.

PY - 2014/9

Y1 - 2014/9

N2 - Calculations with full structural optimization were conducted by generalized gradient approximation (GGA) with correlation effect correction (GGA + U) based on density functional theory. The stable structures, magnetic stable phases, and electronic structures of the double perovskites of Sr 2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; and BB′ = FeTc) were investigated. All compounds, except for Sr2NiMoO6 and Sr2NiWO6, can be half-metallic (HM) materials in the GGA scheme; Sr2NiMoO6 and Sr2NiWO6 are ferromagnetic (FM) insulators. Sr 2FeTcO6, Sr2CoWO6, and Sr 2NiTcO6 are stable ferrimagnetic (FiM)-HM compounds in the GGA and GGA + U schemes. Given the small energy difference between their antiferromagnetic and FiM states, Sr2CoTcO6, Sr 2CuMoO6, Sr2NiMoO6, Sr 2NiWO6, and Sr2NiReO6 can coexist. The mechanisms of the HM-FiM properties can be described by d-d′ hybridization with double-exchange interaction.

AB - Calculations with full structural optimization were conducted by generalized gradient approximation (GGA) with correlation effect correction (GGA + U) based on density functional theory. The stable structures, magnetic stable phases, and electronic structures of the double perovskites of Sr 2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; and BB′ = FeTc) were investigated. All compounds, except for Sr2NiMoO6 and Sr2NiWO6, can be half-metallic (HM) materials in the GGA scheme; Sr2NiMoO6 and Sr2NiWO6 are ferromagnetic (FM) insulators. Sr 2FeTcO6, Sr2CoWO6, and Sr 2NiTcO6 are stable ferrimagnetic (FiM)-HM compounds in the GGA and GGA + U schemes. Given the small energy difference between their antiferromagnetic and FiM states, Sr2CoTcO6, Sr 2CuMoO6, Sr2NiMoO6, Sr 2NiWO6, and Sr2NiReO6 can coexist. The mechanisms of the HM-FiM properties can be described by d-d′ hybridization with double-exchange interaction.

KW - Double perovskite structure

KW - First-principle density functional theory

KW - Half-metallic material

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