Ab initio calculation for magnetism of Pd nanoparticles

In this work, ab initio calculation of fcc Pd particles was carried out. Surface magnetism of Pd particles was also investigated, particularly focusing on the difference between the (100) and (111) planes. When calculating the band structure, it was assumed that Pd particle has fcc structure and the same lattice constants as the bulk. The calculation is based on linearized augmented plane wave method. Generalized gradient approximation for exchange correlation potential was also used to focus on the magnitude of the magnetic moments of the outermost atoms at the surfaces. Results show that the total energy of the Pd particles have lower energy for the ferromagnetic state than the paramagnetic state, indicating that the fine particle band structure favors ferromagnetism. Also, particles consisting of (100) surface have smaller magnetic moment than those with a (111) surface.