We have modeled the Ni-P amorphous alloy system by a set of supercells on which we have carried out calculations of electronic and transport properties. The thermopower is determined by calculating the energy dependence of the dc electrical conductivity from the Kubo formalism. At 15% P we find −0.015 μV/K2 for the thermopower divided by the temperature, while for 25% P the calculated value is +0.008 μV/K2, in reasonable agreement with experiment, particularly with regard to the change of sign with concentration.
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We wish to acknowledge valuable conversations with R.H. Brown, W.H. Butler, J.P. Carini, and S.M. Girvin. We also wish to thank John Connolly for his hospitality at the Workshops on Computational Methods for the Structure of Alloys at the University of Kentucky in 1992 where we benefited from stimulating interactions with many of the participants. The research of D.M.N. was sponsored by DOE, Assistant Secretary for Conservation and Renewable Energy, Office of Industrial Technologies, Advanced Industrial Concepts Materials Program under Contract DE-AC05-84OR21400 with Martin Marietta Energy Systems, Inc. Many of the calculations of this work were carried out on the Cray-YMP and Cray2 at the National Center for Supercomputing Applications, Champaign, Illinois.
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Swihart, J.C., Yang, H. & Nicholson, D.M. Calculation of the Thermopower of NI-P Amorphous Alloys. MRS Online Proceedings Library 291, 419–423 (1992). https://doi.org/10.1557/PROC-291-419