CANTO, G.; ORDEJÓN, PABLO - In: Surface Review and Letters (SRL) 13 (2006) 04, pp. 495-501
We have performed Density Functional Theory calculations in the Generalized Gradients Approximation for the (001) surface of the intermetallic compound TiFe. We have focused on the interplay between spin polarization and surface relaxations, and the influence of the chemical species at the...