IUVSTA 15th International Vacuum Congress (IVC-15), AVS 48th International Symposium (AVS-48), 11th International Conference on Solid Surfaces (ICSS-11)
    Magnetic Interfaces and Nanostructures Tuesday Sessions
       Session MI-TuP

Paper MI-TuP1
Structural, Electronic and Magnetic Properties of Chalcopyrite Magnetic Semiconductors: A First Principles Study

Tuesday, October 30, 2001, 5:30 pm, Room 134/135

Session: Emerging Materials & Nanostructures Poster Session
Presenter: S. Picozzi, Univ. L'Aquila, Italy
Authors: S. Picozzi, Univ. L'Aquila, Italy
A. Continenza, INFM - Univ. L'Aquila, Italy
W.T. Geng, Northwestern University
Y.J. Zhao, Northwestern University
A.J. Freeman, Northwestern University
Correspondent: Click to Email
Stimulated by recent experimental observations of room--temperature ferromagnetism of Mn@sub x@Cd@sub 1-x@GeP@sub 2@, we investigate the structural, electronic and magnetic properties of chalcopyrite systems as a function of Mn concentration by means of the first--principles density-functional-theory-based FLAPW (H.J.F.Jansen and A.J.Freeman, Phys. Rev. B 30, 561 (1984).) code. These new materials transcend the limitations (such as defect formation, and too low operating temperatures for spin injection and ferromagnetic properties) of the magnetic zinc-blende systems explored so far ( e.g. Ga@sub x@Mn@sub 1-x@As) for spintronics applications. We investigate the effect of the anion (P vs As) and cation (Cd vs Zn) substitution in Mn-doped systems. Our calculations indicate that the antiferromagnetic alignment is the most stable ordering for the Mn-rich systems, at variance with that experimentally reported. Moreover, we focus on the dependence of the total magnetic moment per Mn atom and of the band gaps as a function of the Mn concentration in the different systems.