High temperature ferromagnetism in Fe-doped ZnO: A density functional investigation

D. Karmakar; I. Dasgupta; G. P. Das; Yoshiyuki Kawazoe

doi:10.2320/matertrans.N-MRA2007867

High temperature ferromagnetism in Fe-doped ZnO: A density functional investigation

D. Karmakar, I. Dasgupta, G. P. Das, Yoshiyuki Kawazoe

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

7 Citations (Scopus)

Abstract

The electronic structure and related magnetic properties of Fe-doped ZnO system is analyzed in presence of both O- and Zn-vacancy in the framework of TB-LMTO-ASA method within LSDA. Although for the Fe-doped ZnO system, the ground state is antiferromagnetic, in presence of O-and Zn-vacancy the magnetic mechanism is drastically altered. Utilizing the two-centered tight binding model of Anderson and Hasegawa, we have investigated the nature of the two competing interactions : antiferromagnetic super-exchange versus ferromagnetic double-exchange interactions, as a function of the Fe-Fe separation by supercell calculations. The results reveal that for obtaining long-range half-metallic ferromagnetism, Zn-vacancy is more crucial than O-vacancy.

Original language	English
Pages (from-to)	2119-2122
Number of pages	4
Journal	Materials Transactions
Volume	48
Issue number	8
DOIs	https://doi.org/10.2320/matertrans.N-MRA2007867
Publication status	Published - 2007 Aug
Externally published	Yes

Keywords

Diluted magnetic semiconductors
Electronic structure
Ferromagnetism
Half-metallicity
Iron-doped ZnO
TB-LMTO

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.2320/matertrans.N-MRA2007867

Cite this

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title = "High temperature ferromagnetism in Fe-doped ZnO: A density functional investigation",

abstract = "The electronic structure and related magnetic properties of Fe-doped ZnO system is analyzed in presence of both O- and Zn-vacancy in the framework of TB-LMTO-ASA method within LSDA. Although for the Fe-doped ZnO system, the ground state is antiferromagnetic, in presence of O-and Zn-vacancy the magnetic mechanism is drastically altered. Utilizing the two-centered tight binding model of Anderson and Hasegawa, we have investigated the nature of the two competing interactions : antiferromagnetic super-exchange versus ferromagnetic double-exchange interactions, as a function of the Fe-Fe separation by supercell calculations. The results reveal that for obtaining long-range half-metallic ferromagnetism, Zn-vacancy is more crucial than O-vacancy.",

keywords = "Diluted magnetic semiconductors, Electronic structure, Ferromagnetism, Half-metallicity, Iron-doped ZnO, TB-LMTO",

author = "D. Karmakar and I. Dasgupta and Das, {G. P.} and Yoshiyuki Kawazoe",

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T1 - High temperature ferromagnetism in Fe-doped ZnO

T2 - A density functional investigation

AU - Karmakar, D.

AU - Dasgupta, I.

AU - Das, G. P.

AU - Kawazoe, Yoshiyuki

PY - 2007/8

Y1 - 2007/8

N2 - The electronic structure and related magnetic properties of Fe-doped ZnO system is analyzed in presence of both O- and Zn-vacancy in the framework of TB-LMTO-ASA method within LSDA. Although for the Fe-doped ZnO system, the ground state is antiferromagnetic, in presence of O-and Zn-vacancy the magnetic mechanism is drastically altered. Utilizing the two-centered tight binding model of Anderson and Hasegawa, we have investigated the nature of the two competing interactions : antiferromagnetic super-exchange versus ferromagnetic double-exchange interactions, as a function of the Fe-Fe separation by supercell calculations. The results reveal that for obtaining long-range half-metallic ferromagnetism, Zn-vacancy is more crucial than O-vacancy.

AB - The electronic structure and related magnetic properties of Fe-doped ZnO system is analyzed in presence of both O- and Zn-vacancy in the framework of TB-LMTO-ASA method within LSDA. Although for the Fe-doped ZnO system, the ground state is antiferromagnetic, in presence of O-and Zn-vacancy the magnetic mechanism is drastically altered. Utilizing the two-centered tight binding model of Anderson and Hasegawa, we have investigated the nature of the two competing interactions : antiferromagnetic super-exchange versus ferromagnetic double-exchange interactions, as a function of the Fe-Fe separation by supercell calculations. The results reveal that for obtaining long-range half-metallic ferromagnetism, Zn-vacancy is more crucial than O-vacancy.

KW - Diluted magnetic semiconductors

KW - Electronic structure

KW - Ferromagnetism

KW - Half-metallicity

KW - Iron-doped ZnO

KW - TB-LMTO

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ER -

High temperature ferromagnetism in Fe-doped ZnO: A density functional investigation

Abstract

Keywords

ASJC Scopus subject areas

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