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Specifically, these are the “Al_h” and standard “O” pseudopotentials (pp) from the VASP pp database. We also compared results obtained using ultrasoft pp’s for both Al and O. These pp’s have an undesirable core overlap of nearly 0.4 Å. For this set, we found that the LDA lattice constants were in better agreement with experiment than those given by GGA; however, the LDA bulk modulus was worse (LDA: (formula presented) Å, (formula presented) GPa. GGA: (formula presented) GPa). Although for the bulk these differences are minor, we found that use of ultrasoft pp’s for both elements had a significant effect upon our adhesion energies, changing some values by as much as 25%.
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We also calculated these relaxations within the GGA and found that they are essentially identical to the LDA values
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We also calculated these relaxations within the GGA and found that they are essentially identical to the LDA values.
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formula presented) The strain rate in our post-GGA calculations is higher (4.9%) since these involved only an evaluation of the total energy using the smaller, fixed LDA lattice constants
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(formula presented) The strain rate in our post-GGA calculations is higher (4.9%) since these involved only an evaluation of the total energy using the smaller, fixed LDA lattice constants.
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Compare, for example, the LDA and GGA surface energies listed earlier in this paper
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For the Al slab atoms we used an enlarged covalent radius of 1.51Å for the Wigner-Seitz radius (formula presented) For the oxide we chose: (formula presented) and (formula presented) which are scaled averages of the respective covalent and ionic radii. All (formula presented) were scaled so that the sum of the volume of the Wigner-Seitz spheres covered (formula presented)% of the simulation cell volume for the bulk materials
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For the Al slab atoms we used an enlarged covalent radius of 1.51Å for the Wigner-Seitz radius (formula presented) For the oxide we chose: (formula presented) and (formula presented) which are scaled averages of the respective covalent and ionic radii. All (formula presented) were scaled so that the sum of the volume of the Wigner-Seitz spheres covered (formula presented)% of the simulation cell volume for the bulk materials.
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