Half-metallic ferromagnetism of Cr-doped rutile TiO2: A first-principles pseudopotential study

摘要

Using the first-principles plane-wave pseudopotential method, the electronic structure and the ferromagnetism of Cr-doped rutile TiO2 have been investigated. We find that the Cr-doped rutile TiO2 shows half-metallic behavior in both generalized gradient approximation and local density approximation for the exchange-correlation potential. The half-metallicity originates from the hybridization of Cr 3d states and nearest-neighboring O 2p, states. It may be useful in semiconductor spintronics and other applications. (c) 2006 Elsevier B.V. All rights reserved.