An influence of cobalt impurities distribution on electronic and magnetic properties of Cr3Si

• Co atoms doping Cr3Si exhibit tendency to form dimers.
• Total energy calculations indicate a tendency to clustering of Co atoms.
• Main carrier of magnetism is cobalt, with magnetic moment not higher than 1.0 μB.

Electronic and magnetic structure of Cr3Si doped with Co atoms is theoretically studied. Co–Co distance as well as an influence of nearest neighbors are discussed. Two concentrations of Co impurity were taken into account: x=0.0625 and x=0.125. In case of the former, unambiguous determination of ground-state magnetic structure is not possible. At higher concentration, the total energy decreases with decreasing distance between cobalt atoms which could indicate a tendency to clustering. Negative magnetic polarization has been observed in the interstitial region.