Site preference, structural and magnetic properties of La3Co29−xNixSi4B10 predicted by first-principles calculations

Adopting the first-principles calculations based on the density functional theory (DFT) with the generalized gradient approximation (GGA) exchange-correlation functional, which are organized in a high-throughput workflow, the structural properties, site preference and magnetic properties of compounds La3Co29−xNixSi4B10 in tetragonal crystal system are studied. To cross check our results, the calculated lattice parameters of the undoped La3Co29Si4B10 and the mean magnetic moment of its Co atoms are in consistence with existing experimental results. The interatomic distances and local environments of each Co (Ni) site are investigated. The calculated results show that Ni atoms prefer to substitute the Co atoms on the 8i3 site, based on the cohesive energy analysis. Furthermore, the total magnetic moment and electronic density of states of La3Co29−xNixSi4B10 are calculated with varying number of Co substituted by Ni. In addition, the charge density distribution of La3Co29−xNixSi4B10 indicates that an ionic bond are formed between Co/Ni and B.