Acta Physica Academiae Scientiarum Hungaricae

, Volume 50, Issue 3, pp 247–262 | Cite as

Cyclic cluster models with quantum-chemical hamiltonians

  • P. Deák
Condensed Matter


The calculation of the electronic structure of point defects causing deep levels is a widely investigated problem. Various attempts have been done to solve this by applying defect containing clusters with various boundary conditions and semiempirical hamiltonians. We have shown in this paper the equivalency of the methods applying cyclic boundary conditions and we proposed for them a very simple and efficient form. Using this modified version we calculated the band structure of diamond and the electronis structure of a vacancy in it by the CNDO/S-CI method with reasonable agreement with the experimental data.


Brillouin Zone Cluster Model Neighbour Distance Interaction Length Occupied Orbital 
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Copyright information

© with the authors 1981

Authors and Affiliations

  • P. Deák
    • 1
  1. 1.Institute of PhysicsTechnical UniversityBudapestHungary

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