Magnetic properties of FeRh clusters first principle study

Abstract

“There's plenty of room at the bottom: An Invitation to Enter a New Field of Physics"[1] was a lecture given by physicist Richard Feynman at the annual American Physical Society meeting at Caltech on December 29, 1959. Feynman considered the possibility of direct manipulation of individual atoms as a more powerful form of synthetic chemistry than those used at the time. Beginning in the 1980s, however, nanotechnology advocates cited it to establish the scienti_c credibility of their work. Nanotechnology has many applications in di_erent disciplines. For this reason, it has been studied by several groups: experimental, theoretical, and computational. These studies have proven that the size of nanoparticles can be controlled with atomic precision, which allows study speci_c properties like electronics and magnetics. This thesis, the study of structure, electronic, and magnetic properties of FeRh nanoalloy will be developed, analyzing the relation between its properties with their size. The chosen topology for this study was the rhomboidal dodecahedron in two sizes Fe8Rh7 and Fe88Rh81. The calculations are based on a generalized gradient approximation to density functional theory (DFT) and projected augmented wave method (PAW).