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

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

Research output: Contribution to journalArticlepeer-review

52 Scopus citations


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 antiferromagnetic 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 (antiferromagnetic) 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 (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
StatePublished - Apr 16 2003

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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