Determination of structural and ground state properties of some materials using density functional theory
Structural optimization is potentially important to determine the chareristic of a new material, especially in nano-material science. Density functional theory, which have been applied extensively in recent years, emerges as an efficient method to study real materials applied in many desciplines of nano science and technology. In this report, we introduce biefly the theory and its application in the structural optimization by estimating the total energy of some materials. For the cubic structure materials, with a fit model, we find a curve to figure out the optimal point. For the system with two variations of lattice parameters, we compute total energies for obtaining a surface. Smooth surface is obtained by 2D spline fitting method. A discussion of the effect of approximations used in each case is given. The electronic structure calculation of SbxBi2-xTe3 is performed to clarify some aspects of its transport property and the effect of elecment substitution Sb-Bi, in which the spin-orbital coupling for relativistic-effect description has been included.
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