Chalcopyrite magnetic semiconductors: An Ab-initio study of their structural, electronic and magnetic properties

S. Picozzi; A. Continenza; W. T. Geng; Y. J. Zhao; A. J. Freeman

Chalcopyrite magnetic semiconductors: An Ab-initio study of their structural, electronic and magnetic properties

S. Picozzi, A. Continenza, W. T. Geng, Y. J. Zhao, A. J. Freeman

Northwestern University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

1 Citation (Scopus)

Abstract

Stimulated by recent experimental observations of room-temperature ferromagnetism of Mn_xCd_1-xGeP₂, we investigate the structural, electronic and magnetic properties of these systems as a function of Mn concentration by means of first-principles density-functional-theory-based codes. Moreover, we investigate the effect of the anion substitution (P vs As) in Mn-rich chalcopyrites. Our calculations indicate that the antiferromagnetic alignment is the most stable ordering for all the systems studied, at variance with that experimentally reported. Moreover, we find that there is a slight reduction of the total magnetic moment per Mn atom from ∼5 μ_B in all the Cd-rich P-based chalcopyrites to ∼4 μ_B in the Mn-rich MnGeP₂ and MnGeAs₂ systems.

Original language	English
Title of host publication	Materials Research Society Symposium - Proceedings
Editors	H Borg, K Bussmann, W Egelhoff JR, L Hesselink, S Majetich
Volume	674
Publication status	Published - 2001
Event	Applications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics - San Francisco, CA, United States Duration: Apr 16 2001 → Apr 20 2001

Other

Other	Applications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics
Country	United States
City	San Francisco, CA
Period	4/16/01 → 4/20/01

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ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials

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Picozzi, S., Continenza, A., Geng, W. T., Zhao, Y. J., & Freeman, A. J. (2001). Chalcopyrite magnetic semiconductors: An Ab-initio study of their structural, electronic and magnetic properties. In H. Borg, K. Bussmann, W. Egelhoff JR, L. Hesselink, & S. Majetich (Eds.), Materials Research Society Symposium - Proceedings (Vol. 674)

Chalcopyrite magnetic semiconductors : An Ab-initio study of their structural, electronic and magnetic properties. / Picozzi, S.; Continenza, A.; Geng, W. T.; Zhao, Y. J.; Freeman, A. J.

Materials Research Society Symposium - Proceedings. ed. / H Borg; K Bussmann; W Egelhoff JR; L Hesselink; S Majetich. Vol. 674 2001.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Picozzi, S, Continenza, A, Geng, WT, Zhao, YJ & Freeman, AJ 2001, Chalcopyrite magnetic semiconductors: An Ab-initio study of their structural, electronic and magnetic properties. in H Borg, K Bussmann, W Egelhoff JR, L Hesselink & S Majetich (eds), Materials Research Society Symposium - Proceedings. vol. 674, Applications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics, San Francisco, CA, United States, 4/16/01.

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title = "Chalcopyrite magnetic semiconductors: An Ab-initio study of their structural, electronic and magnetic properties",

abstract = "Stimulated by recent experimental observations of room-temperature ferromagnetism of MnxCd1-xGeP2, we investigate the structural, electronic and magnetic properties of these systems as a function of Mn concentration by means of first-principles density-functional-theory-based codes. Moreover, we investigate the effect of the anion substitution (P vs As) in Mn-rich chalcopyrites. Our calculations indicate that the antiferromagnetic alignment is the most stable ordering for all the systems studied, at variance with that experimentally reported. Moreover, we find that there is a slight reduction of the total magnetic moment per Mn atom from ∼5 μB in all the Cd-rich P-based chalcopyrites to ∼4 μB in the Mn-rich MnGeP2 and MnGeAs2 systems.",

author = "S. Picozzi and A. Continenza and Geng, {W. T.} and Zhao, {Y. J.} and Freeman, {A. J.}",

year = "2001",

language = "English",

volume = "674",

editor = "H Borg and K Bussmann and {Egelhoff JR}, W and L Hesselink and S Majetich",

booktitle = "Materials Research Society Symposium - Proceedings",

note = "Applications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics ; Conference date: 16-04-2001 Through 20-04-2001",

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T1 - Chalcopyrite magnetic semiconductors

T2 - Applications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics

AU - Picozzi, S.

AU - Continenza, A.

AU - Geng, W. T.

AU - Zhao, Y. J.

AU - Freeman, A. J.

PY - 2001

Y1 - 2001

N2 - Stimulated by recent experimental observations of room-temperature ferromagnetism of MnxCd1-xGeP2, we investigate the structural, electronic and magnetic properties of these systems as a function of Mn concentration by means of first-principles density-functional-theory-based codes. Moreover, we investigate the effect of the anion substitution (P vs As) in Mn-rich chalcopyrites. Our calculations indicate that the antiferromagnetic alignment is the most stable ordering for all the systems studied, at variance with that experimentally reported. Moreover, we find that there is a slight reduction of the total magnetic moment per Mn atom from ∼5 μB in all the Cd-rich P-based chalcopyrites to ∼4 μB in the Mn-rich MnGeP2 and MnGeAs2 systems.

AB - Stimulated by recent experimental observations of room-temperature ferromagnetism of MnxCd1-xGeP2, we investigate the structural, electronic and magnetic properties of these systems as a function of Mn concentration by means of first-principles density-functional-theory-based codes. Moreover, we investigate the effect of the anion substitution (P vs As) in Mn-rich chalcopyrites. Our calculations indicate that the antiferromagnetic alignment is the most stable ordering for all the systems studied, at variance with that experimentally reported. Moreover, we find that there is a slight reduction of the total magnetic moment per Mn atom from ∼5 μB in all the Cd-rich P-based chalcopyrites to ∼4 μB in the Mn-rich MnGeP2 and MnGeAs2 systems.

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M3 - Conference contribution

AN - SCOPUS:0035742907

VL - 674

BT - Materials Research Society Symposium - Proceedings

A2 - Borg, H

A2 - Bussmann, K

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A2 - Hesselink, L

A2 - Majetich, S

Y2 - 16 April 2001 through 20 April 2001

ER -

Chalcopyrite magnetic semiconductors: An Ab-initio study of their structural, electronic and magnetic properties

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