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Spin-density functional theory is applied to describe non-collinear itinerant magnetism. For this the theory is formulated and a new implementation is given. It serves to perform self-consistent energy-band calculations for the compound Mn3Sn which possesses a triangular magnetic structure. Our results are discussed in detail and compared with experimental data.

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titleAb Initio studies of the atomic structure and electronic density of states of pure and hydrogenated a-Si We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the however the radial structures of a-Si:H are in better agreement with experiment indicating that the experimental work was done on defective samples.