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 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
Cite this
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
}
TY - GEN
T1 - Chalcopyrite magnetic semiconductors
T2 - An Ab-initio study of their structural, electronic and magnetic properties
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
VL - 674
BT - Materials Research Society Symposium - Proceedings
A2 - Borg, H
A2 - Bussmann, K
A2 - Egelhoff JR, W
A2 - Hesselink, L
A2 - Majetich, S
ER -