Structural and Magnetic Properties of Transition Metal Nanoparticles from First Principles

摘要: Until recently, the simulation of transition metal particles in nanometer range was only feasible with semi-empirical approaches and classical molecular dynamics simulations. However, close interrelation electronic structural properties often leaves no alternative to a fully quantum mechanical treatment. The evolution modern supercomputer technology nowadays allows nanometer-sized objects from first principles framework density functional theory (DFT). A technologically relevant example is search for ultra-high magnetic recording media where decrease grain size competes onset superparamagnetism. Here, Fe-Pt nanoparticles are discussed as promising solution problem due their large magnetocrystalline anisotropy ordered L10 phase. experiment also other, less favorable, structures observed. Therefore, systematic ab initio investigation morphologies respect energetics magnetism appears highly desirable. Within this contribution, we discuss results recent DFT calculations Fe clusters up 561 atoms including full geometric optimization.