High-pressure studies on electronic and mechanical properties of FeBO₃ (B = Ti, Mn, Cr) ceramics – a first-principles study

ABSTRACT

Using the density functional theory (DFT) method, the electronic and mechanical properties of perovskites FeBO₃ (B = Ti, Mn, Cr) nanostructures were studied in the pressure range of 0–100 GPa. The band structure studies show the change in the band structure upon substitution of different B cation in FeBO₃ perovskite structure. The density of states spectrum gives the perception of change in the electronic properties of FeBO₃ with the substitution of B cation. The bulk, shear and Young's moduli were calculated and an increase in the moduli is noticed. Moreover, the hardness increases under high pressure. The high-pressure studies of FeBO₃ perovskite nanostructures are explored at atomistic level. The findings show that ductility and hardness of FeBO₃ get increased upon an increase in the applied pressure. The substitution of Ti, Mn and Cr on FeBO₃ shows a significant change in the electronic and mechanical properties.

KEYWORDS:

• High pressure
• density of states
• bulk modulus
• Poisson ratio
• hardness

Disclosure statement

No potential conflict of interest was reported by the authors.