Máté Timár | Searcharxiv

arXiv2016

Optical phonons for Peierls chains with long-range Coulomb interactions

We consider a chain of atoms that are bound together by a harmonic force. Spin-1/2 electrons that move between neighboring chain sites (Hückel model) induce a lattice dimerization at half band filling (Peierls effect). We supplement the Hückel model with a local Hubbard interaction and a long-range Ohno potential, and calculate the average bond-length, dimerization, and optical phonon frequencies for finite straight and zig-zag chains using the density-matrix renormalization group (DMRG) method. We check our numerical approach against analytic results for the Hückel model. The Hubbard interaction mildly affects the average bond length but substantially enhances the dimerization and increases the optical phonon frequencies whereas, for moderate Coulomb parameters, the long-range Ohno interaction plays no role.

cond-mat.str-el↗

arXiv2015

Hückel--Hubbard-Ohno modeling of $\boldsymbolπ$-bonds in ethene and ethyne with application to trans-polyacetylene

Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H$_3$C$-$CH$_3$), ethene (H$_2$C$=$CH$_2$), and ethyne (HC$\equiv$CH) as a function of the atomic distance. Based on the energy function for the $σ$-bond in ethane, $V_σ(r)$, we use the Hückel model with Hubbard--Ohno interaction for the $π$~electrons to describe the energies $V_{σπ}(r)$ and $V_{σππ}(r)$ for the $σπ$ double bond in ethene and the $σππ$ triple bond in ethyne, respectively. The fit of the force functions shows that the Peierls coupling can be estimated with some precision whereas the Hubbard-Ohno parameters are insignificant at the distances under consideration. We apply the Hückel-Hubbard-Ohno model to describe the bond lengths and the energies of elementary electronic excitations of trans-polyacetylene, (CH)$_n$, and adjust the $σ$-bond potential for conjugated polymers.

cond-mat.str-el↗