✍ Scribed by Péter R. Surján
No coin nor oath required. For personal study only.
Using an effective model Hamiltonian, we performed bond-length-optimized RHF and UHF band structure calculations to describe the electronic structure of the fullerene Ž . polymer C
. For the doped system, the RHF calculations predict a gap on the 100 60 x meV scale, in good agreement with experimental data, and show a special kind of charge-density-wave solution. At certain geometries, when the intercage conjugation is hindered, the RHF calculations are triplet instable: A carefully chosen initial guess to UHF leads to a small-amplitude spin-density-wave solution.
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The Charge Density Wave (CDW) in the layered compound 1T-TaSe 2 at low temperatures has a commensurate phase which causes superlattice points to appear in the Brillouin zone of the undistorted phase. The phonon frequency distribution of this system for both the normal and the Commensurate Charge Den