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28 March 2024
 
  » arxiv » cond-mat/0606081

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Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains
Christian Buth ;
Date 3 Jun 2006
Subject Other; Materials Science
AbstractI study the quasiparticle band structure of isolated, infinite (HF)_infinity and (HCl)_infinity bent (zig-zag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic models of the corresponding three-dimensional crystalline solids. To describe the isolated monomers and the chains, I set out from the Hartree-Fock approximation, harnessing the advanced Green’s function methods "local molecular orbital algebraic diagrammatic construction scheme" (ADC) and "local crystal orbital ADC" (CO-ADC) in a strict second order approximation, ADC(2,2) and CO-ADC(2,2), respectively, to account for electron correlations. The configuration space of the periodic correlation calculations is found to converge rapidly only requiring nearest neighbor contributions to be regarded. Although electron correlations cause a pronounced shift of the quasiparticle band structure of the chains, with respect to the Hartree-Fock result, the band width essentially remains unaltered in contrast to, e.g., covalently bound compounds.
Source arXiv, cond-mat/0606081
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