ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Development and application of tight binding methods for magnetism and light elements in steel

For a systematic design of steels with specific properties a detailed atomistic understanding of the bonding mechanisms and energetics is necessary. The basis of this understanding is the tight binding (TB) parametrization of density functional theory (DFT). DFT is an accurate method for predicting materials properties but is limited with respect to the system size and number of configurations which can be investigated. To overcome this obstacle an efficient and transferable TB parametrization should be developed.

Comparison of the density of states (DOS) of nonmagnetic iron calculated using three different basis sets. The lattice constants for the calculations are a = 3.46 A (fcc) and a = 2.87 A (bcc). The structures have a nearest-neighbor distance of 2.5 A.

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