Investigation of structural, electronic and elastic properties of BaGePt crystal by density functional theory

In this thesis, structural, electronic and elastic properties of BaGePt crystal were investigated under different pressures (0, 10, 20, 30, 40 and 50GPa) with ABINIT program which performs calculations based on density functional theory (DFT). Investigation of all these physical properties were examined using both generalized gradient approach (GGA) and local density approach (LDA). First of all, the structural properties of BaGePt crystal were investigated. Then the obtained electronic band structure has shown that the BaGePt crystal does not have a forbidden band gap. In addition, elastic properties of BaGePt cubic crystal such as Bulk module, Young's modulus and Shear module were investigated at different pressures. In the literature review, since no studies were met other than the theoretical values in the Materials Project website, the results could not be compared.