Structural, electronic and elastic properties of FeBO3 (B = Ti, Sn, Si, Zr) ilmenite: a density functional theory study

Abstract

FeBO₃ (B = Ti, Sn, Si, Zr) materials were simulated from Density Functional Theory (DFT) with the B3LYP hybrid functional to investigate the B-site replacement effect on the ilmenite structure. Lattice parameters, bond distances, bulk-modulus, density of states (DOS), Mulliken population analysis and charge density maps were examined. Calculated structural parameters were in agreement with experimental results and revealed that the unit cell volume was controlled by the ionic radius of the B-site metals. The bulk-modulus obtained indicated that these results were influenced by different material densities. The electronic results showed that the band-gap and structural stability were influenced by the energy levels and electronegativity of the metals occupying the B-site, as shown in the literature. Mulliken population analysis and charge density maps show the magnetic property for a Fe atom in the d⁶ configuration and charge corridor formation in the [001] direction due to the intermetallic connection.