Application of a Tight - Binding Total Energy Method for Al , Gaand

نویسندگان

  • Sang H. Yang
  • Michael J. Mehl
چکیده

We apply our tight-binding (TB) methodology to the sp metals Al, Ga and In, all of which have distinctive ground states. The results show that this approach works as well for such elements as it does for transition metals. Bulk properties such as lattice constants, bulk moduli and elastic constants were found to be consistent with experiments. We emphasize that our method successfully predicts the correct ground states of both Ga and In, without inclusion of the corresponding rst-principles data in the t. In addition, we note the success of our method in Al, a metal not normally described by TB.

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تاریخ انتشار 1996