Investigation of structural, electronic, elastic, dynamic and thermodynamic properties of AsPdSe crystal by AB initio method

Structural, electronic, elastic, dynamic and thermodynamic properties of AsPdSe crystal, which is found in simple cubic structure, were examined by using ABINIT computer program based on density functional theory. All these physical properties of the AsPdSe crystal were investigated under both the generalized gradient approach (GGA) and the local density approach (LDA). Firstly, the cut-off energy value and the number of k-points were obtained for the AsPdSe crystal. Then, volume optimization was performed by using these values and theoretical values of lattice parameters were found. Using the calculated lattice parameters electronic band and density of state graphs of AsPdSe crystal were obtained. From this, it was seen that this crystal had no forbidden band gap and it shows metallic property. Then, by calculating the properties such as bulk module, young module, shear module, Debye temperature, elasticity coefficient, elastic properties have been investigated. Finally, dynamic and thermodynamic properties were examined and calculated and all obtained results were given in tables and graphs. Since there are no studies on this crystal based on the density functional theory, in the literature, the results could not be compared with the literature. Keywords: ABINIT, AsPdSe, Dynamic properties, Density of state, Elastic properties, Electronic properties, Thermodynamic properties, Density functional theory.