Study of MgO Under Pressure Structural and Electronic Properties

In this study, the Density Function Theory (DFT), Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were used, based on the Siesta code, in order to study the magnesium oxide compound (MgO) and focus on the (B4) Wurtzite phase. This is to find the primary cell constants and energy gap at 0 pressure, which are consistent with previous results. The effect of pressure on the energy gap and the size of the primary cell as well as the dielectric constant were studied. The study also revealed that the (B4) phase can move to the (B2) phase at the pressure of 45.86 GPa and from the h-MgO phase to the (B2) phase at 70 GPa

Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory

The In this work, we present a theoretical study on the equilibrium geometry and the energetic, electronic and magnetic properties of Fen (n = 2–10) based on the use of density functional theory (DFT). The results are obtained using Both Generalized Gradient Approximation according to the scheme described by Perdew-Burke-Ernzerhof (GGA-PBE). More stable structures obtained compared to other isomers have not been previously found. It is shown by the results calculated as the calculated fragmentation energy, and the second-order energy difference that Fen (n = 7,8,9) clusters are more stable than the other cluster sizes. The calculated magnetic properties of the most stable clusters display varying magnetic torque between values 3.00 μB and 3.35 μB, except for the Fe10 cluster, which takes the upper value 3.38 μB. These results are very important for experimental experts who are active in designing new nanocatalysis systems in the physical and chemical fields