GGA and GGA+TB-mBj Study of Oxyde Perovskites in Cubic Phase

Materials science plays a very important role in the scientific research and technological development technological development that is driving the various industrial sectors. The development in computer simulations has encouraged interesting studies in the field of condensed matter. For example it is now possible to explain and predict the properties of solids that were previously impossible to experiment with. Materials with a perovskite structure have attracted a great deal of interest for more than two decades because of their electrical properties. interest for over two decades because of their unique electrical and magnetic properties as well as their their particular optical behaviour.Perovskite oxides with the structure ABO3 where A is an alkali metal or alkaline earth metal and B is a transition metal currently form a promising new class of materials. Several theoretical and experimental studies have been reported in the literature concerning the physical properties sought for targeted technological applications such as ferroelectricity antiferromagnetism semiconductivity and optical properties.