The Energy Band Calculus Of Perovskite Structure

This dissertation mainly discusses the method of using the module CASTEP fromthe software Material Studio to calculate the band structure of SrTiO₃ material dopingwith Mg. CASTEP is a state of the art quantum mechanics based program designedspecifically for solid state materials science. CASTEP employs the Density FunctionalTheory (DFT) plane-wave pseudo potential method which allows you to performfirst-principles quantum mechanics calculations that explores the properties of crystalsand surfaces in materials such as semiconductors, ceramics, metals, minerals andzeolites.Employing the method that provided by CASTEP can make us expediently dopethe material in the 3D model, optimize the currently available structure and finallymake use of the calculation tools to obtain the graphs of band structure and density ofstates. We acquire the influence of the doping elements after comparing the graphs.The results shows that under the normal temperature the conductivity of theSrTiO3 material doping with Mg is obviously lower, but it will be elevated withsuperfluous doping. Comparing the conclusion with the experiment data, it fit for thetruth. So it proves that the nicety and the reliability of the result is so good.