First-principles prediction of a new class of ferromagnetic semiconductors

Yu Jun Zhao, Arthur J Freeman

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

Ferromagnetism in I-III-VI2 chalcopyrite semiconductors is predicted to arise from holes provided by Mn doping in the illustrative case of CuGaSe2. The first-principles calculations within the generalized gradient approximation to density functional theory demonstrate that Mn substitutes for Ga sites in CuGaSe2 with a formation energy that is ∼0.25 eV lower than that for Cu sites. Ferromagnetic CuGa1-xMn(x)Se2 is found to be a half-metallic material with a magnetic moment of 4 μB per Mn for x≥0.25, and its estimated Curie temperature is more than 110 K. We suggest that higher Curie temperatures may be achieved for this new class of ferromagnetic semiconductors based on Mn-doped I-III-VI2 chalcopyrites by employing other materials with a smaller lattice constant such as CuGaSe2 and CuAlSe2.

Original languageEnglish
Pages (from-to)145-150
Number of pages6
JournalJournal of Magnetism and Magnetic Materials
Volume246
Issue number1-2
DOIs
Publication statusPublished - Apr 2002

Fingerprint

Curie temperature
Semiconductor materials
Ferromagnetism
energy of formation
predictions
Magnetic moments
ferromagnetism
Lattice constants
Density functional theory
magnetic moments
Doping (additives)
substitutes
density functional theory
gradients
approximation
chalcopyrite

Keywords

  • Chalcopyrites
  • Ferromagnetism
  • Semiconductors
  • Theoretical calculations

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles prediction of a new class of ferromagnetic semiconductors. / Zhao, Yu Jun; Freeman, Arthur J.

In: Journal of Magnetism and Magnetic Materials, Vol. 246, No. 1-2, 04.2002, p. 145-150.

Research output: Contribution to journalArticle

@article{297d01277ea943b4ba0414851b110987,
title = "First-principles prediction of a new class of ferromagnetic semiconductors",
abstract = "Ferromagnetism in I-III-VI2 chalcopyrite semiconductors is predicted to arise from holes provided by Mn doping in the illustrative case of CuGaSe2. The first-principles calculations within the generalized gradient approximation to density functional theory demonstrate that Mn substitutes for Ga sites in CuGaSe2 with a formation energy that is ∼0.25 eV lower than that for Cu sites. Ferromagnetic CuGa1-xMn(x)Se2 is found to be a half-metallic material with a magnetic moment of 4 μB per Mn for x≥0.25, and its estimated Curie temperature is more than 110 K. We suggest that higher Curie temperatures may be achieved for this new class of ferromagnetic semiconductors based on Mn-doped I-III-VI2 chalcopyrites by employing other materials with a smaller lattice constant such as CuGaSe2 and CuAlSe2.",
keywords = "Chalcopyrites, Ferromagnetism, Semiconductors, Theoretical calculations",
author = "Zhao, {Yu Jun} and Freeman, {Arthur J}",
year = "2002",
month = "4",
doi = "10.1016/S0304-8853(02)00042-2",
language = "English",
volume = "246",
pages = "145--150",
journal = "Journal of Magnetism and Magnetic Materials",
issn = "0304-8853",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - First-principles prediction of a new class of ferromagnetic semiconductors

AU - Zhao, Yu Jun

AU - Freeman, Arthur J

PY - 2002/4

Y1 - 2002/4

N2 - Ferromagnetism in I-III-VI2 chalcopyrite semiconductors is predicted to arise from holes provided by Mn doping in the illustrative case of CuGaSe2. The first-principles calculations within the generalized gradient approximation to density functional theory demonstrate that Mn substitutes for Ga sites in CuGaSe2 with a formation energy that is ∼0.25 eV lower than that for Cu sites. Ferromagnetic CuGa1-xMn(x)Se2 is found to be a half-metallic material with a magnetic moment of 4 μB per Mn for x≥0.25, and its estimated Curie temperature is more than 110 K. We suggest that higher Curie temperatures may be achieved for this new class of ferromagnetic semiconductors based on Mn-doped I-III-VI2 chalcopyrites by employing other materials with a smaller lattice constant such as CuGaSe2 and CuAlSe2.

AB - Ferromagnetism in I-III-VI2 chalcopyrite semiconductors is predicted to arise from holes provided by Mn doping in the illustrative case of CuGaSe2. The first-principles calculations within the generalized gradient approximation to density functional theory demonstrate that Mn substitutes for Ga sites in CuGaSe2 with a formation energy that is ∼0.25 eV lower than that for Cu sites. Ferromagnetic CuGa1-xMn(x)Se2 is found to be a half-metallic material with a magnetic moment of 4 μB per Mn for x≥0.25, and its estimated Curie temperature is more than 110 K. We suggest that higher Curie temperatures may be achieved for this new class of ferromagnetic semiconductors based on Mn-doped I-III-VI2 chalcopyrites by employing other materials with a smaller lattice constant such as CuGaSe2 and CuAlSe2.

KW - Chalcopyrites

KW - Ferromagnetism

KW - Semiconductors

KW - Theoretical calculations

UR - http://www.scopus.com/inward/record.url?scp=0036530573&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036530573&partnerID=8YFLogxK

U2 - 10.1016/S0304-8853(02)00042-2

DO - 10.1016/S0304-8853(02)00042-2

M3 - Article

VL - 246

SP - 145

EP - 150

JO - Journal of Magnetism and Magnetic Materials

JF - Journal of Magnetism and Magnetic Materials

SN - 0304-8853

IS - 1-2

ER -