Density functional theory of boron within graphite

In this thesis, boron doped graphite compounds has been performed using the densty functional theory under the local density approximation. All computations have been done with CA-PZ mode of local density approach (LDA) and 310 cut-off energy using the Castep package program. In the geometry optimizations the parameters of structures, total and formation energies, density of states proporties and elctron maps of structures has been examined. Then, some of boron doped grafit structures examined under the pressure.Key Words : Density function theory, boron, graphite, castep