Electronic structure in amorphous Fe, FexP1-xand FexBi1-x

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Abstract
The electronic structures of amorphous Fe, FexP1-x and FexB1-x (x=0.85 and 0.75) are calculated for realistic, structurally relaxed, models by using the linear muffin-tin orbital method in the atomic sphere approximation and the recursion method. The electron charge density is determined self-consistently and the orbitals of Fe 3d, 4s and P 3p or B 2p electrons are included in the calculation. The resulting density of states agrees fairly well with the observed XPS and UPS. Splitting of the bonding and antibonding states is seen in the metalloid p band. It is shown that the experimental values of the linearly temperature-dependent specific heat in FexB1-x cannot be explained by an electronic origin. The variation of the magnetic moment with the metalloid atom concentration is discussed.