Ab initio many-body calculations on infinite carbon and boron-nitrogen chains

摘要

In this paper we report first-principles calculations on the ground-state electronic structure of two infinite one-dimensional systems: (a) a chain of carbon atoms and (b) a chain of alternating boron and nitrogen atoms. Meanfield results were obtained using the restricted Hartree-Fock approach, while the many-body effects were taken into account by second-order Moller-Plesset perturbation theory and the coupled-cluster approach. The calculations were performed using 6-31G** basis sets, including the d-type polarization functions. Both at the Hartree-Fock (HF) and the correlated levels, we find that the infinite carbon chain exhibits bond alternation with alternating single and triple bonds, while the boron-nitrogen chain exhibits equidistant bonds. In addition, we also performed density-functional-theory-based local-density-approximation (LDA) calculations on the infinite carbon chain using the same basis set. Our LDA results, in contradiction to our HF and correlated results, predict a very small bond alternation. Based upon our LDA results for the carbon chain, which are in agreement with an earlier LDA calculation [E. J. Bylaska, J. H. Weare, and R. Kawai, Phys. Rev. B 58, R7488 (1998)], we conclude that the LDA significantly underestimates Peierls distortion. This emphasizes that the inclusion of many-particle effects is very important for the correct description of Peierls distortion in one-dimensional systems.