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, Yin-Kuo Wang

Research output: Contribution to journalArticle

10 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 languageEnglish
Pages (from-to)63-68
Number of pages6
JournalComputational Materials Science
Volume92
DOIs
Publication statusPublished - 2014 Jan 1

Fingerprint

Metallic compounds
Generalized Gradient
Structural optimization
Magnetic structure
Exchange interactions
perovskites
Phase structure
Electronic structure
Density functional theory
gradients
expansion
approximation
Approximation
Exchange Interaction
Structural Optimization
Insulator
Electronic Structure
Approximation Scheme
Density Functional
insulators

Keywords

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

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

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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 Yin-Kuo Wang",
year = "2014",
month = "1",
day = "1",
doi = "10.1016/j.commatsci.2014.05.013",
language = "English",
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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, Yin-Kuo

PY - 2014/1/1

Y1 - 2014/1/1

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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