Half-metallic ferromagnetic semiconductors of V- and Cr-doped CdTe studied from first-principles pseudopotential calculations

• DOI: 10.1016/j.physb.2005.05.024
• Publication Date: 2005-06-22T20:22:42Z
• Authors: K.L. Yao; G.Y. Gao; Z.L. Liu; L. Zhu; Y.L. Li
• Keywords: Pseudopotential; Magnetic semiconductor; Supercell; Cadmium telluride photovoltaics

The electronic structure and the ferromagnetism of V- and Cr-doped zinc-blende semiconductor CdTe have been investigated by spin-polarized calculations with first-principles plane-wave pseudopotential method within the generalized gradient approximation for the exchange-correlation potential. We find that the V- and Cr-doped zinc-blende CdTe show half-metallic behavior with a total magnetic moment of 3.0 and 4.0 mu(B) per supercell, respectively. It may be useful in semiconductor spintronics and other applications. (c) 2005 Elsevier B.V. All rights reserved.