Abstract
Lloyd’s formula is an elegant tool to calculate the number of states directly from theimaginary part of the logarithm of the Korringa–Kohn–Rostoker (KKR) determinant. It isshown how this formula can be used at finite electronic temperatures and how the difficultproblem to determine the physically significant correct phase of the complex logarithm canbe circumvented by working with the single-valued real part of the logarithm. Theapproach is based on contour integrations in the complex energy plane and exploits theanalytical properties of the KKR Green function and the Fermi–Dirac function. It leads torather accurate results, which is illustrated by a local-density functional calculationof the temperature dependence of the intrinsic Fermi level in zinc-blende GaN.
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