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The band structure determination is important for the study of different electrical and thermal properties of materials. Band structures of CrN and Cr were realized employed a 3D array range – limited spherical symmetric potential. Initially, the 3D unit cell is griding in order to obtain small parts. Each grid point was well-represent by a wavefunction. The derivative of each grid point is obtained approximately in each direction (x, y and z), employing finite differences between the neighbor points. The wave functions described by the block functions, the laplacian and the derivatives are including into the Schröringer equation. Then, it is solved in order to obtain the eigenvalues (energies). Band structure for Cr (bcc) and CrN (fcc) show a metallic behavior. |