Modeling structural, elastic, electronic and optical properties of ternary cubic barium based fluoroperovskites MBaF3 (M = Ga and In) compounds based on DFT

This work presents in detail the Ab-initio computational research work on the structural, elastic, electronic, and optical properties of Perovskite-type (Halide-Perovskites) barium-based MBaF3 (M = Ga and In) compounds. The work is based on density functional theory (DFT) within WIEN2K. Structurally both GaBaF3 and InBaF3 based on optimization of Birch Murnaghan fit are found to be stable. The IRelast package for the calculations of elastic constants (ECs) is employed for the computation of elastic properties. Mechanically these compounds are identified to be ductile, hard to scratch, anisotropic, mechanically stable, and demonstrate strong resistance to plastic deformation. The precise modified Becke-Johnson (mBJ) potential is employed for electronic properties. Band structures of these compounds possess an insulating nature of direct wide energy band gap of 5 eV for GaBaF3 and 5.1 eV for InBaF3 from X-X symmetries points. To know the contribution of different electronic states to the band structures, the TDOS and PDOS i-e (total and partial density of states) are exploited. The insulating direct wide band gap energy nature presented a straightforward direction to study the optical properties of these compounds. The optical properties, of both the compounds, were studied deeply in the energy range from 0 eV to 40 eV. These compounds possess high absorption and optical conduction at high energy ranges. Both materials are transparent to incident photons at low energy ranges. We have concluded from the optical properties investigations that these compounds are suited for high-frequency UV device applications. To our deep knowledge, this is the first systematic theoretical computation of MBaF3 (M = Ga and In) with structural, elastic, electronic and optical, properties that have yet to be verified experimentally.

Automated summary

This work presents a detailed computational research on the structural, elastic, electronic, and optical properties of Perovskite-type barium-based MBaF3 (M = Ga and In) compounds. The compounds are found to be stable, ductile, mechanically stable, and possess insulating nature of band structures with direct wide energy band gaps. The optical properties show high absorption and conduction at high energy ranges, making them suitable for high-frequency UV device applications.