Continuity of Self-Consistent Solutions between Commensurate and Incommensurate Phases of the Peierls Instability. II. Numerical Calculations at Zero Temperature

作者：Akio Kotani · 发表于：Journal of the Physical Society of Japan · 年份：1977 · DOI：10.1143/jpsj.42.416 · 被引用次数：48 · 研究领域：Organic and Molecular Conductors Research、Physics of Superconductivity and Magnetism、Quantum, superfluid, helium dynamics

Numerical calculations for an incommensurate phase in the Peierls instability are carried out at zero temperature by taking account of a sufficiently large number of electronic states coupled by the potential of the lattice displacement and by treating the effect of third and fifth harmonics self-consistently. Total energy of the system, amplitudes of harmonies and the pattern of the lattice displacement are calculated by changing the deviation from half-occupancy of the conduction band. The effect of harmonics is found to be essentially important in the close neighbor-hood of the half-filled case. The results extrapolated to the half-filled case are satisfactorily consistent with our analytic calculations in a preceding paper.