Особенности электронной структуры интерметаллических соединений CeNi-=SUB=-4-=/SUB=-M (M=Fe, Co, Ni, Cu)

Abstract

The evolution of the electronic structure of CeNi_4M (M = Fe, Co, Ni, Cu) intermetallics depending on the type of nickel substitutional impurity is explored. We have calculated band structures of these compounds and considered options of substituting one atom in nickel 3 d sublattice in both types of crystallographic positions: 2 c and 3 g . The analysis of total energy self-consistent calculations has shown that positions of 2 c type are more energetically advantageous for single iron and cobalt impurities, whereas a position of 3 g type is better for a copper impurity. The Cu substitutional impurity does not change either the nonmagnetic state of ions or the total density at the Fermi level states. Fe and Co impurities, on the contrary, due to their considerable magnetic moments, induce magnetization of 3 d states of nickel and cause significant changes in the electronic state density at the Fermi level.