Dilute magnetic III-V semiconductor spintronics materials: A first-principles approach

G. P. Das; B. K. Rao; P. Jena; Y. Kawazoe

doi:10.1016/j.commatsci.2005.07.004

Dilute magnetic III-V semiconductor spintronics materials: A first-principles approach

G. P. Das, B. K. Rao, P. Jena, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

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

24 Citations (Scopus)

Abstract

Group-III nitride semiconductors, such as GaN, when doped with 3d transition metals such as Mn or Cr show ferromagnetism with high Curie temperature. Such dilute magnetic semiconductors (DMS) with larger band gaps and smaller lattice constants compared to GaAs based DMS, are potential candidates for room temperature spintronics devices. We have investigated the magnetic coupling between doped Mn (or Cr) atoms in clusters as well as crystals of GaN from first principles using molecular orbital theory for (GaN) _xTM₂ clusters and TB-LMTO band calculations for wurtzite structured (Ga₁₄TM₂)N₁₆ supercells. Our calculations reveal that the coupling between TM-impurity atoms is ferromagnetic with a bulk magnetic moment of ∼3.5 μ_B per Mn atom and ∼2.7 μ_B per Cr atom.

Original language	English
Pages (from-to)	84-90
Number of pages	7
Journal	Computational Materials Science
Volume	36
Issue number	1-2
DOIs	https://doi.org/10.1016/j.commatsci.2005.07.004
Publication status	Published - 2006 May 1

Keywords

Cluster calculations
Dilute magnetic semiconductors
First-principles calculations
LMTO supercell
Spintronics

ASJC Scopus subject areas

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

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10.1016/j.commatsci.2005.07.004

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title = "Dilute magnetic III-V semiconductor spintronics materials: A first-principles approach",

abstract = "Group-III nitride semiconductors, such as GaN, when doped with 3d transition metals such as Mn or Cr show ferromagnetism with high Curie temperature. Such dilute magnetic semiconductors (DMS) with larger band gaps and smaller lattice constants compared to GaAs based DMS, are potential candidates for room temperature spintronics devices. We have investigated the magnetic coupling between doped Mn (or Cr) atoms in clusters as well as crystals of GaN from first principles using molecular orbital theory for (GaN) xTM2 clusters and TB-LMTO band calculations for wurtzite structured (Ga14TM2)N16 supercells. Our calculations reveal that the coupling between TM-impurity atoms is ferromagnetic with a bulk magnetic moment of ∼3.5 μB per Mn atom and ∼2.7 μB per Cr atom.",

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T2 - A first-principles approach

AU - Das, G. P.

AU - Rao, B. K.

AU - Jena, P.

AU - Kawazoe, Y.

PY - 2006/5/1

Y1 - 2006/5/1

N2 - Group-III nitride semiconductors, such as GaN, when doped with 3d transition metals such as Mn or Cr show ferromagnetism with high Curie temperature. Such dilute magnetic semiconductors (DMS) with larger band gaps and smaller lattice constants compared to GaAs based DMS, are potential candidates for room temperature spintronics devices. We have investigated the magnetic coupling between doped Mn (or Cr) atoms in clusters as well as crystals of GaN from first principles using molecular orbital theory for (GaN) xTM2 clusters and TB-LMTO band calculations for wurtzite structured (Ga14TM2)N16 supercells. Our calculations reveal that the coupling between TM-impurity atoms is ferromagnetic with a bulk magnetic moment of ∼3.5 μB per Mn atom and ∼2.7 μB per Cr atom.

AB - Group-III nitride semiconductors, such as GaN, when doped with 3d transition metals such as Mn or Cr show ferromagnetism with high Curie temperature. Such dilute magnetic semiconductors (DMS) with larger band gaps and smaller lattice constants compared to GaAs based DMS, are potential candidates for room temperature spintronics devices. We have investigated the magnetic coupling between doped Mn (or Cr) atoms in clusters as well as crystals of GaN from first principles using molecular orbital theory for (GaN) xTM2 clusters and TB-LMTO band calculations for wurtzite structured (Ga14TM2)N16 supercells. Our calculations reveal that the coupling between TM-impurity atoms is ferromagnetic with a bulk magnetic moment of ∼3.5 μB per Mn atom and ∼2.7 μB per Cr atom.

KW - Cluster calculations

KW - Dilute magnetic semiconductors

KW - First-principles calculations

KW - LMTO supercell

KW - Spintronics

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Dilute magnetic III-V semiconductor spintronics materials: A first-principles approach

Abstract

Keywords

ASJC Scopus subject areas

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