Original scientific paper

Application of DFT - Cellular Method to Alkaline Metals: Lithium

Andrzej Koležyrtski ; Department of Ceramics, Academy of Mining and Metallurgy, Al. Mickiewicza 30, 30-059 Kraków (Poland)
Wieslaw S. Ptak ; Department of Ceramics, Academy of Mining and Metallurgy, Al. Mickiewicza 30, 30-059 Kraków (Poland)
Jerzy Mrugalski ; Satellite Date Receiving and Processing Center, Institute of Meteorology and Water Management, P. Borowego 14, 30-215 Kraków (Poland)
Katarzyna Tkacz-Smiech ; Institute of Physics, Pedagogical University, Podchrqžych 2, 30-084 Kraków (Poland)

Abstract

A Kuhn-Sham scheme following method of binding energy calculation for alkaline metals is proposed. The main idea of the method consists of introducing the interatomic distance dependent positive crystal field, and determining the charge density and potential term. The obtained results show good agreement between the calculated and experimental binding energies, and relatively large error in the equilibrium interatomic distance calculation.

Keywords

Hrčak ID:

137104

URI

https://hrcak.srce.hr/137104

Publication date:

1.6.1993.

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