Abstract
We point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary silicides.
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Miglio, L., Tavazza, F., Garbelli, A. et al. Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials. MRS Online Proceedings Library 491, 309–320 (1997). https://doi.org/10.1557/PROC-491-309
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DOI: https://doi.org/10.1557/PROC-491-309