Abstract
Thek-p formalism ist generalized to allow for non-local one-electron Hamiltonains, too. The one-electron energiesE nk are found to be continuous functions ofk and to be analytic provided different bands do not touch. In addition, af-sum rule is derived and it is shown that the expectation value of the velocity operator coincides with the usual definition of group velocity. Explicit expressions for the non-diagonal elements of the velocity operator and of the effective mass tensor are given.
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The authors gratefully acknowledge the support of the Deutsche Forschungsgemeinschaft sponsoring these investigations by a „Sachbeihilfe”. They are grateful to Dr. H. Stöhr for discussions, and making it possible to test for formalism in the case of Cu. Finally they are indebted to the Leibniz-Rechenzentrum where the numerical calculations were performed.
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Bross, H., Weilacher, H. Properties describing the dynamics of crystal electrons for the case of a non-local potential. Z. Physik 262, 95–104 (1973). https://doi.org/10.1007/BF01399720
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DOI: https://doi.org/10.1007/BF01399720