The spin-resolved electronic structure of doped crystals si < Ni > and Si < B, Ni>: theoretical and experimental aspects

Abstract

The spin-resolved electronic structure of doped crystals Si < Ni > and Si < B, Ni > has been evaluated within the generalized gradient approximation (GGA) framework. The strong correlation effects of Ni 3d electrons are treated by means of hybrid exchange-correlation functional PBE0. In the first stage, we obtained an electron energy spectrum for a supercell Si15Ni1, in which the Si atom is replaced by the Ni atom. Next, we performed calculations for the supercell Si14B1Ni1, in which the silicon atoms are replaced by boron and nickel atoms. We found that these two materials are ferromagnetic semimetals. Then were considered two materials, presented by supercells Si15B1Ni1, in which the silicon atom has been substituted by boron atom and nickel atom was situated first in the tetrahedral, and then in the octahedral void. Both materials turned out to be paramagnetic metals. The total binding energy of the material with nickel in the octahedral void was only 0.0014 eV lower, compared with that for the material with nickel in the tetrahedral void.