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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

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.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsH Borg, K Bussmann, W Egelhoff JR, L Hesselink, S Majetich
Volume674
Publication statusPublished - 2001
EventApplications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics - San Francisco, CA, United States
Duration: Apr 16 2001Apr 20 2001

Other

OtherApplications of Ferromagnetic and Optical Materials, Storage and Magnotoelectronics
CountryUnited States
CitySan Francisco, CA
Period4/16/014/20/01

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

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)