Electronic and elastic properties of ternary fluoro-perovskite RbCaF3. Issue 1 (March 2021) - Arora, Gunjan
Abstract: We present the electronic and elastic properties of cubic perovskite type RbCaF3 computed using linear combination of atomic orbitals method within the framework of density functional theory (DFT). We have performed ab-initio calculations using the hybrid approach of Hartree-Fock and DFT namely, B3LYP (Becke's 3 parameter functional combined with the nonlocal correlation functional of Lee-Yang-Parr) to determine the electronic response of Rb based cubic perovskite. In addition, we have computed elastic constants, bulk modulus, shear modulus, Young's modulus and elastic anisotropes of RbCaF3 . The results are found to be consistent with previously reported studies. The studied perovskite compound is mechanically stable, brittle in nature and show large elastic anisotropy. The band structure calculations reveal that RbCaF3 possesses indirect band gap with valence band maximum at R point and the conduction band minimum at the Γ point of the irreducible Brillouin zone.