Energetics of vacancy and substitutional impurities in aluminum bulk and clusters

@inproceedings{Turner1997EnergeticsOV,
  title={Energetics of vacancy and substitutional impurities in aluminum bulk and clusters},
  author={Deborah E. Turner},
  year={1997}
}
We present a careful study of the energetics of vacancy and substitutional impurities in aluminum in both the bulk and small cluster environments. The calculations are done within the framework of the local-densityfunctional formalism and are based on the pseudopotential method with plane-wave expansion and periodic boundary conditions. Both the ionic and electronic degrees of freedom are fully relaxed. The electronic structure problem is treated with a preconditioned conjugate-gradient method… CONTINUE READING