Investigation of physical properties of some compounds with two-dimensional layered structure under high pressure

The crystalline structure of some two-dimensional compounds will be studied using ab-initio method in the context of density functional theory (DFT) under high hydrostatic pressure. In the calculations, Generalized Gradient Approach (GGA) and Local Density Approach (LDA) will be used. When increasing pressures on the structure of the two-dimensional compounds in environmental conditions are applied, these compounds are expected to perform phase transformation to different structures. Some properties of the obtained structures such as mesh vectors, volumes and bulk modules will be calculated. In addition, these phase transformations will be compared to experimental and theoretical studies by using the transient pressure and total energy and enthalpy calculations.