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Analytic quadratic integration over the two-dimensional Brillouin zone

Frank E Harris

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Brillouin-zone (BZ) integrations in systems with two-dimensional periodicity are discussed in the context of a method wherein the BZ is divided into simplices (triangles), and band energies and properties contributions are represented by quadratic interpolations based on six data points on the edges of each simplex. This paper describes a straightforward and easily implemented algorithm for identifying the paths bounding the occupied portion(s) of each simplex, and (in contrast to earlier work by others) provides completely analytic expressions, in closed form, for evaluating properties integrals over the occupied regions.


PACS

71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

73.20.At Surface states, band structure, electron density of states

Subjects

Condensed matter: electrical, magnetic and optical

Surfaces, interfaces and thin films

Dates

Issue 3 (28 January 2002)

Received 26 November 2001

Published 8 January 2002



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