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85037891510
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A shift of (Formula presented) was reported in Ref. 22 from the self-energy calculations for the Al Fermi energy. However, because of the above arguments, and also because of the relatively large (0.1–0.2 eV) uncertainties of many-body corrections resulting from different ab initio calculations, we decided to use the LDA-DFT result in the present study. We note that a different choice was made in Ref. 54
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A shift of (Formula presented) was reported in Ref. 22 from the self-energy calculations for the Al Fermi energy. However, because of the above arguments, and also because of the relatively large (0.1–0.2 eV) uncertainties of many-body corrections resulting from different ab initio calculations, we decided to use the LDA-DFT result in the present study. We note that a different choice was made in Ref. 54.
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41
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85037881418
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R. F. S. Hearmon, in Elastic, Piezoelectric and Related Constants of Crystals, edited by K. H. Hellwege and A. M. Hellwege, Landolt-Börnstein, New Series, Group III, Vol. 11 (Springer, Berlin, 1979), p. 109.
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R. F. S. Hearmon, in Elastic, Piezoelectric and Related Constants of Crystals, edited by K. H. Hellwege and A. M. Hellwege, Landolt-Börnstein, New Series, Group III, Vol. 11 (Springer, Berlin, 1979), p. 109.
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42
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85037914346
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For the low symmetry TS4 (Formula presented) geometries, the (100) supercell contains a pair of TS4-(Formula presented) interfaces [because of the lack of (100) reflection symmetry of the Al/GaAs/Al (100) supercells]. The formation energy reported in the table is therefore an average of the TS4 and (Formula presented) formation energies. The TS4 and (Formula presented) formation energies could be determined separately from calculations using a vacuum/Al/GaAs/Al/vacuum heterostructures. However, given the highly unfavorable formation energy of the coupled interfaces, these values were not determined here. We determined, instead, the values of (Formula presented) for the TS4 and (Formula presented) interfaces separately (reported in the table) using a symmetric Al/GaAs/Al/GaAs/Al 2x(13+7) supercell including four interfaces: TS4-(Formula presented)-TS4.
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For the low symmetry TS4 (Formula presented) geometries, the (100) supercell contains a pair of TS4-(Formula presented) interfaces [because of the lack of (100) reflection symmetry of the Al/GaAs/Al (100) supercells]. The formation energy reported in the table is therefore an average of the TS4 and (Formula presented) formation energies. The TS4 and (Formula presented) formation energies could be determined separately from calculations using a vacuum/Al/GaAs/Al/vacuum heterostructures. However, given the highly unfavorable formation energy of the coupled interfaces, these values were not determined here. We determined, instead, the values of (Formula presented) for the TS4 and (Formula presented) interfaces separately (reported in the table) using a symmetric Al/GaAs/Al/GaAs/Al 2x(13+7) supercell including four interfaces: TS4-(Formula presented)-TS4.
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43
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85037897419
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By symmetry, the atoms in the TS1, TS2, TS4, and TS6 (110) structures must relax within the Al(001) plane in Fig. 11.
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By symmetry, the atoms in the TS1, TS2, TS4, and TS6 (110) structures must relax within the Al(001) plane in Fig. 11.
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45
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85037896226
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When the ions of the first Al layer occupy the ECLS/IRC atomic sites, the lowest-energy translation state we obtain corresponds to a TS1 configuration for the second Al layer. The formation energy of the corresponding relaxed interface exceeds, however, by more than 0.5 eV that of the (Formula presented) structure.
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When the ions of the first Al layer occupy the ECLS/IRC atomic sites, the lowest-energy translation state we obtain corresponds to a TS1 configuration for the second Al layer. The formation energy of the corresponding relaxed interface exceeds, however, by more than 0.5 eV that of the (Formula presented) structure.
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46
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36449002053
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P. Revva, J. M. Langer, M. Missous, and A. R. Peaker, J. Appl. Phys. 74, 416 (1993).
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51649142988
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I. M. Vitomirov, A. Raisanen, L. J. Brillson, P. D. Kirchner, G. D. Pettit, and J. M. Woodall, J. Electron. Mater. 22, 309 (1993).
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Vitomirov, I.M.1
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Brillson, L.J.3
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Pettit, G.D.5
Woodall, J.M.6
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49
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0001020504
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P. Phatak, N. Newman, P. Dreszer, and E. R. Weber, Phys. Rev. B 51, 18 003 (1995).
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51
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0000035860
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N. Newman, M. van Schilfgaarde, T. Kendelwicz, M. D. Williams, and W. E. Spicer, Phys. Rev. B 33, 1146 (1986).
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52
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85037891372
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A. Ruini, Master thesis, International School for Advanced Studies, Trieste, 1995.
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A. Ruini, Master thesis, International School for Advanced Studies, Trieste, 1995.
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54
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85037910341
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The correction due to many-body, spin-orbit and Ga (Formula presented) effects (including the volume change) to the GaAs LDA VBO amounts to +0.15 eV.
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The correction due to many-body, spin-orbit and Ga (Formula presented) effects (including the volume change) to the GaAs LDA VBO amounts to +0.15 eV.
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56
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85037886718
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Our values of the chemical potentials for the bulk metallic phases are (Formula presented) (Formula presented) (Formula presented) and (Formula presented) (Formula presented) (strained conditions), and for the semiconductor we have (Formula presented) The change in the formation energy due to the (Formula presented) planar substitutions was evaluated neglecting the effect of atomic relaxation.
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Our values of the chemical potentials for the bulk metallic phases are (Formula presented) (Formula presented) (Formula presented) and (Formula presented) (Formula presented) (strained conditions), and for the semiconductor we have (Formula presented) The change in the formation energy due to the (Formula presented) planar substitutions was evaluated neglecting the effect of atomic relaxation.
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57
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0000648172
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S. Picozzi, A. Continenza, S. Massidda, A. J. Freeman, and N. Newman, Phys. Rev. B 58, 7906 (1998).
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Phys. Rev. B
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Picozzi, S.1
Continenza, A.2
Massidda, S.3
Freeman, A.J.4
Newman, N.5
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58
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85037877720
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A similar analysis can be performed using as a reference the (Formula presented) junction. This was done in Ref. 54 for the As-terminated (100) junction, where we evaluated the dipoles (Formula presented) induced by single-plane (Formula presented) substitutions in the (Formula presented) junction. In that case the deviation from the transitivity rule was given by (Formula presented)
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A similar analysis can be performed using as a reference the (Formula presented) junction. This was done in Ref. 54 for the As-terminated (100) junction, where we evaluated the dipoles (Formula presented) induced by single-plane (Formula presented) substitutions in the (Formula presented) junction. In that case the deviation from the transitivity rule was given by (Formula presented)
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