Transferable tight-binding parameters: An application to Ni and Ni-Al alloys
- Chemistry and Materials Science Department, L-268, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States)
The first-principles transformation of the linear muffin-tin orbitals (LMTO) into a tight-binding (TB) basis provides a reliable and very efficient method of obtaining the so-called Slater-Koster (SK) parameters, which can be used to gain insight into the electronic structure of complex systems, where conventional [ital ab] [ital initio] methods become too computer intensive. In this work we study the usefulness and the reliability of the SK parameters obtained from the TB-LMTO method, by examining their (i) transferability with changes in structural and chemical environments and (ii) applicability over a wide range of interatomic separations through explicit charge self-consistent LMTO calculations using Ni and Ni-Al systems as examples. We further test these parameters by comparing the densities of states and the effective pair interactions of Ni-Al system with the results of the more accurate Korringa-Kohn-Rostoker--coherent potential approximation method. We also compare our results with the SK parameters obtained empirically.
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5152183
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 49:16; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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