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  • 1.
    Castleton, Christopher
    et al.
    Mälardalen University, School of Education, Culture and Communication, Educational Sciences and Mathematics. Uppsala universitet, Sweden.
    Höglund, Andreas
    Uppsala universitet, Sweden.
    Mirbt, Susanne
    Uppsala universitet, Sweden.
    Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 035215Article in journal (Refereed)
    Abstract [en]

    The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that (a) the leading finite size errors are inverse linear and inverse cubic in the supercell size and (b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but realigning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in < or = 200 atom supercells with no corrections, continuing to consider levels into the theoretical conductin band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.

  • 2.
    Höglund, Andreas
    et al.
    Uppsala universitet, Sweden.
    Castleton, Christopher
    Uppsala universitet, Sweden.
    Göthelid, Mats
    Johansson, Börje
    Uppsala universitet, Sweden.
    Mirbt, Susanne
    Uppsala universitet, Sweden.
    Point defects on the (110) surfaces of InP, InAs, and InSb: A comparison with bulk2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 7, p. 075332-Article in journal (Refereed)
    Abstract [en]

    The basic properties of point defects, such as local geometries, positions of charge-transfer levels, and formation energies, have been calculated using density-functional theory, both in the bulk and on the (110) surface of InP, InAs, and InSb. Based on these results we discuss the electronic properties of bulk and surface defects, defect segregation, and compensation. In comparing the relative stability of the surface and bulk defects, it is found that the native defects generally have higher formation energies in the bulk. From this it can be concluded that at equilibrium there is a considerably larger fraction of defects at the surface and under nonequilibrium conditions defects are expected to segregate to the surface, given sufficient time. In most cases the charge state of a defect changes upon segregation, altering the charge-carrier concentrations. The photothresholds are also calculated for the three semiconductors and are found to be in good agreement with experimental data.

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