Calculations on the 3 × 3 charge density wave state in a 2H layer compound
N J Doran; A M Woolley; N J Doran; Cavendish Lab., Univ. of Cambridge, Cambridge, UK; A M Woolley; Cavendish Lab., Univ. of Cambridge, Cambridge, UK
Журнал:
Journal of Physics C: Solid State Physics
Дата:
1981-10-20
Аннотация:
The authors present detailed calculations of the bandstructure, density of states and total bandstructure energy of a 2H layer compound in the 3 × 3 charge density wave (CDW) state. The calculations are performed for a variety of amplitudes and phases revealing the size and form of the energy lowering in the CDW and also the effect of the phase. It is found that a phase of -<sup>1</sup>/<sub>4</sub> pi +<sup>2</sup>/<sub>3</sub>n pi gives the largest gain and that cluster formation is not energetically favoured. The energy gain can be fitted to a BCS form of Ax<sup>2</sup>lnn(x/c) but the parameters required are unrealistic, indicating that the energy gain is not of a simple BCS form.
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