Elastic properties of rare-earth borate crystals RM(BO3)4 (R=Ce-Lu, M= Fe, Al, Ga, Cr): ab initio calculations

Abstract

The goal of this paper is the ab initio examinations of structural and elastic properties of rare-earth borates RM3(BO3)4, where R is a rare-earth ion and M = Fe, Al, Ga, Cr. The variation of distances between “R-ligand” and “Fe-ligand” and the dependence of the elastic properties on the R and M sublattices in the title huntite structure was investigated. All the calculations were carried out in framework of crystalline orbitals as linear combination of atomic orbitals approach, with hybrid DFT functionals, using the CRYSTAL14 program designed for simulating periodic structures.