Calculation of the transfer integrals in Wannier representation for a planar trans-polyacetylene chain

In this paper,the electronic transfer integrals,the energy gap,and the bandwidth of a planar trans-polyacetylene chain are calculated in Wannier representation,in which a combination of the wave function of hydrogen-like atoms is used to stand for the Wannier function.When the effective nuclear charge number Z=2.125 and the distortion amplitude of the carbon sites u=0.0038 nm,the nearest,next,and third neighborhopping energies obtained are -3.224 78 eV,-2.388 61 eV,0.148 14 eV,0.006 65 eV,and 0.00650 eV,respectively.The energy bandwidth and gap corresponding to these values are Wd=11.19 eV and Eg=1.70 eV,respectively.These results coincide with the experimental values.

Calculation of the transfer integrals in Wannier representation for a planar trans-polyacetylene chain

In this paper, the electronic transfer integrals, the energy gap, and the bandwidth of a planar trans-polyacetylene chain are calculated in Wannier representation, in which a combination of the wave function of hydrogen-like atoms is used to stand for the Wannier function. When the effective nuclear charge number Z=2.125 and the distortion amplitude of the carbon sites u=0.0038 nm, the nearest, next, and third neighbor hopping energies obtained are -3.224 78 eV, -2.388 61 eV, 0.148 14 eV, 0.006 65 eV, and 0.006 50 eV, respectively. The energy bandwidth and gap corresponding to these values are Wd=11.19 eV and Eg=1.70 eV, respectively. These results coincide with the experimental values.