In the present paper, a new parametrization variant is proposed that enables one, for a minimal number of experimentally determined parameters (one for the s, p, and d phase shifts in the case of nontransition elements), to describe with good accuracy the behavior of the phase shifts in a wide range of variation of the energy. The dependence of the introduced parameters on the chemical state of the considered center is investigated.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 74–79, April, 1980.
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Vedrinskii, R.V., Bugaev, L.A. Parametrization of phase shifts in the muffin-tin approximation. Soviet Physics Journal 23, 339–344 (1980). https://doi.org/10.1007/BF00893564
- Phase Shift
- Good Accuracy
- Parametrization Variant
- Chemical State
- Nontransition Element