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

doi:10.1557/proc-674-t6.9

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: Contribution to journal › Conference article › peer-review

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
Pages (from-to)	T6.9.1-T6.9.6
Journal	Materials Research Society Symposium - Proceedings
Volume	674
DOIs	https://doi.org/10.1557/proc-674-t6.9
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

ASJC Scopus subject areas

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

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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.}",

note = "Copyright: Copyright 2020 Elsevier B.V., All rights reserved.; Applications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics ; Conference date: 16-04-2001 Through 20-04-2001",

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doi = "10.1557/proc-674-t6.9",

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TY - JOUR

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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