Abstract
We report a self-consistent linear-combination-of-Gaussian-orbitals study of the dimerization of a single, infinite chain of trans-polyacetylene using the first-principles density-functional theory in the local-density approximation.
As a result we get a dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively.
The local exchange-correlation energy favors dimerization significantly. The total energy is found to be extremely sensitive to the k sampling at the Brillouin-zone boundaries for small dimerization amplitudes.
As a result we get a dimerized ground state with a dimerization amplitude and stabilization energy of about 0.01 Å and 7 meV per dimer, respectively.
The local exchange-correlation energy favors dimerization significantly. The total energy is found to be extremely sensitive to the k sampling at the Brillouin-zone boundaries for small dimerization amplitudes.
| Original language | English |
|---|---|
| Pages (from-to) | 4304-4307 |
| Journal | Physical Review B: Condensed Matter |
| Volume | 46 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 1992 |
| MoE publication type | B1 Article in a scientific magazine |