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      Brillouin zone unfolding of Complex Bands in a nearest neighbour Tight Binding scheme

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          Abstract

          Complex bands \(\vec{k}^{\perp}(E)\) in a semiconductor crystal, along a general direction \(\vec{n}\), can be computed by casting Schr\"odinger's equation as a generalized polynomial eigenvalue problem. When working with primitive lattice vectors, the order of this eigenvalue problem can grow large for arbitrary \(\vec{n}\). It is however possible to always choose a set of non-primitive lattice vectors such that the eigenvalue problem is restricted to be quadratic. The complex bands so obtained need to be unfolded onto the primitive Brillouin zone. In this paper, we present a unified method to unfold real and complex bands. Our method ensures that the measure associated with the projections of the non-primary wavefunction onto all candidate primary wavefunctions is invariant with respect to the energy \(E\).

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          Author and article information

          Journal
          22 July 2014
          Article
          10.1088/0953-8984/24/5/055504
          1407.6093

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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          J. Phys.: Condens. Matter. vol. 24, no. 5, pp. 055504, 2012
          cond-mat.mes-hall

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