Conferences

Ab initio simulations of structural dependence of the magnetic properties of metallic nickel

L.Pryadko,
  
B.Rud
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2015, #17
http://www.materials.kiev.ua/article/1495

Abstract

Results of first-principles calculations of the atomic and electronic structures of the quasi two-dimensional structures of nickel in the ferromagnetic state are reported. The following data on the electronic and atomic structures of the layered structures with different numbers of layers was presented: the total energy, densities of states at the Fermi level, shift of the bands with opposite spin orientations, total magnetization. It is shown that the magnetization of the layered system increases with decreasing the number of layers in a nickel slab.


AB INITIO CALCULATIONS, ELECTRONIC STRUCTURE, MAGNETIC PROPERTIES, NANO-LAYERED NICKEL