中国物理B ›› 1995, Vol. 4 ›› Issue (4): 278-290.doi: 10.1088/1004-423X/4/4/006

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

NON-NEAREST-NEIGHBOR HOPPING IN POLYACETYLENE

童国平, 冯家显, 李鹤年   

  1. Department of Physics, Zhejiang Normal University, jinhua 321004, China
  • 收稿日期:1994-06-03 出版日期:1995-04-20 发布日期:1995-04-20

NON-NEAREST-NEIGHBOR HOPPING IN POLYACETYLENE

TONG GUO-PING (童国平), FENG JIA-XIAN (冯家显), LI HE-NIAN (李鹤年)   

  1. Department of Physics, Zhejiang Normal University, jinhua 321004, China
  • Received:1994-06-03 Online:1995-04-20 Published:1995-04-20

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摘要： In this paper, the extended Wannier function suitable for instable lattice is constructed, by employing a linear combination of hydrogenlike-atom wave functions, and used to calculate the non-nearest-neighbor hopping and energy-band structure of trans-polyacetylene. Studies show that the non-nearest-neighbor terms have a considerable influence on the band structure. The computed results agree very well with the experimental results.

Abstract: In this paper, the extended Wannier function suitable for instable lattice is constructed, by employing a linear combination of hydrogenlike-atom wave functions, and used to calculate the non-nearest-neighbor hopping and energy-band structure of trans-polyacetylene. Studies show that the non-nearest-neighbor terms have a considerable influence on the band structure. The computed results agree very well with the experimental results.

中图分类号:  (Polymers and organic compounds)

  • 71.20.Rv
82.35.Cd (Conducting polymers) 71.15.-m (Methods of electronic structure calculations) 72.20.Ee (Mobility edges; hopping transport) 72.80.Le (Polymers; organic compounds (including organic semiconductors))