Structural, electronic, and elastic properties of Tetragonal Sr0.5Be0.5TiO3: Ab-initio calculation.

In this theoretical study, we presents for the first time, to best of our knowledge, structural, electronic and elastic properties perovskite Sr0.5Be0.5TiO3 type structure (Tetragonal), P4/mmm, space group, 123.using full potential linearized augmented plane wave (FP-LAPW) method on basis density functional theory (DFT) integrated in Wien2k code . The generalized gradient approximation (GGA-PBEsol) local has been used exchange correlation .The represented by band (BS) DOS as well (PDOS) partial states, allowed obtain semiconductor compound, which have calculated with mBJ approximation. constants were reported verified stability conditions materials elastically. These results open way experimental other studies compound.