Local Structure, Magnetic Moments and Coupling Mechanism of Transition Metal Doped Rutile TiO2

A. MUDARRA NAVARO; C. RODRIGUEZ TORRES; A. F. CABRERA; M. WEISSMANN; L. A: ERRICO

Proceedings of the 1st International Workshop on Semiconductor Devices Modeling and Electronic Materials (SDMEM2010) and IEEE EDS 2010 MINI-COLLOQUIUM

Universidad Nacional de La Plata

Lugar: La Plata; Año: 2011; p. 67 - 74

We present here a theoretical investigation of TM-doped TiO2 rutile thin films (TM: Mn, Fe, Co, Ni, andCu). With ab initio calculations, we were able to characterize the local structure of the TM impurities inrutile TiO2. The role of the vacancies in the magnetic ordering is also discussed.1. Introduction