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Chalcopyrite Magnetic Semiconductors: An AB–Initio Study of Their Structural, Electronic and Magnetic Properties

Published online by Cambridge University Press:  21 March 2011

S. Picozzi ,
A. Continenza ,
W. T. Geng ,
Y. J. Zhao  and
A. J. Freeman
S. Picozzi
Affiliation:
INFM – Dip. Fisica, Univ. L'Aquila, 67010 Coppito (L'Aquila), Italy
A. Continenza
Affiliation:
INFM – Dip. Fisica, Univ. L'Aquila, 67010 Coppito (L'Aquila), Italy
W. T. Geng
Affiliation:
Dept. of Phys. and Astron. and Materials Research Center Supported by the US National Science Foundation, Northwestern University, Evanston, IL 60208 (U.S.A.)
Y. J. Zhao
Affiliation:
Dept. of Phys. and Astron. and Materials Research Center Supported by the US National Science Foundation, Northwestern University, Evanston, IL 60208 (U.S.A.)
A. J. Freeman
Affiliation:
Dept. of Phys. and Astron. and Materials Research Center Supported by the US National Science Foundation, Northwestern University, Evanston, IL 60208 (U.S.A.)
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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 chalcopyirites. 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 674: Symposia T/U/V – Applications of Ferromagnetic and Optical Materials, Storage and Magnetoelectronics , 2001 , T6.9
Copyright
Copyright © Materials Research Society 2001

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References

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