First-principles prediction of half-metallic ferromagnetic semiconductors: V- and Cr-doped BeTe

S. Picozzi, T. Shishidou, Arthur J Freeman, B. Delley

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

From results of first-principles all-electron full-potential linearized augmented plane-wave calculations, a materials design of half-metallic ferromagnetic semiconductors based on V- and Cr-doped BeTe is proposed. Without the need of n- or p-type doping, the stability of the ferromagnetic spin configuration versus the antiferro magnetic state for V- and Cr-based systems is predicted, whereas the situation is reversed for Mn-doped BeTe ordered alloys. The calculated electronic and magnetic structures of transition-metal-doped BeTe shows that consistent with the integer value for the total magnetic moment, half metallicity is obtained for V- and Cr- doped structures, whereas the Mn-doped systems are semiconducting. A careful analysis of the spin density reveals the antiferromagnetic (ferromagnetic) coupling between the Cr and V (Mn) d states and the anion dangling-bond p states, which is believed to be responsible for the stabilization of the ferromagnetic (antiferro magnetic) phase. These ferromagnetic semiconductors offer a potential for semiconductor spintronic applications at room temperature; therefore, an experimental confirmation of our theoretical predictions is encouraged.

Original languageEnglish
Article number165203
Pages (from-to)1652031-1652036
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number16
Publication statusPublished - Apr 2003

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Semiconductor materials
predictions
Magnetoelectronics
Dangling bonds
Magnetic structure
Magnetic moments
integers
metallicity
Electronic structure
Transition metals
Anions
plane waves
Negative ions
Stabilization
stabilization
magnetic moments
transition metals
Doping (additives)
electronic structure
anions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles prediction of half-metallic ferromagnetic semiconductors : V- and Cr-doped BeTe. / Picozzi, S.; Shishidou, T.; Freeman, Arthur J; Delley, B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 16, 165203, 04.2003, p. 1652031-1652036.

Research output: Contribution to journalArticle

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