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Volumn 80, Issue 7, 2009, Pages

Structures and electronic states of Mg incorporated into InN surfaces: First-principles pseudopotential calculations

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EID: 70249129105     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.075316     Document Type: Article
Times cited : (12)

References (34)
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    • Our calculations using 4d states as valence electrons have found that effects of the pseudopotential modification on the structural and electronic properties for the In pseudoptential with partial core corrections (PCC) are identical to those for the In pseudopotential including 4d electrons as the valence band. The overall band structures near the Fermi level using PCC agree with those using 4d valence electrons within 0.1-0.2 eV and the accuracy of the total-energy difference between different structures is estimated to be within □0.1eV. Furthermore, our results agree well with the previous calculations by 10.1103/PhysRevB.75.035201
    • Our calculations using 4d states as valence electrons have found that effects of the pseudopotential modification on the structural and electronic properties for the In pseudoptential with partial core corrections (PCC) are identical to those for the In pseudopotential including 4d electrons as the valence band. The overall band structures near the Fermi level using PCC agree with those using 4d valence electrons within 0.1-0.2 eV and the accuracy of the total-energy difference between different structures is estimated to be within □0.1eV. Furthermore, our results agree well with the previous calculations by D. Segev, A. Janotti, and C. G. Van de Walle, Phys. Rev. B 75, 035201 (2007) and Ref.. 10.1103/PhysRevB.75.035201
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    • We have examined in total more than 60 different structures. The figures of formation energy include only those reconstructions that are found to be energetically favorable in some part of the phase space spanned by the chemical potentials.
    • We have examined in total more than 60 different structures. The figures of formation energy include only those reconstructions that are found to be energetically favorable in some part of the phase space spanned by the chemical potentials.
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    • The Mg doping on InN (000 1̄) plane has been performed under N-rich condition. See
    • The Mg doping on InN (000 1̄) plane has been performed under N-rich condition. See, D. Muto, H. Naoi, S. Takado, H. Na, T. Araki, and Y. Nanishi, Mater. Res. Soc. Symp. Proc. 955, I08-01 (2007).
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    • Compared to the ideal surface, the energy gain of Mg incorporation is □0.5eV per Mg atom. This comes from the energies of In-N bond (2.0 eV) and covalent In-In bonds (1.5 eV), the energy difference between In-N and Mg-N bonds (□0.1eV), and the chemical-potential shift due to the gas-phase Mg (□2.5eV).
    • Compared to the ideal surface, the energy gain of Mg incorporation is □0.5eV per Mg atom. This comes from the energies of In-N bond (2.0 eV) and covalent In-In bonds (1.5 eV), the energy difference between In-N and Mg-N bonds (□0.1eV), and the chemical-potential shift due to the gas-phase Mg (□2.5eV).


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