Electronic Structure of KMgH3, KMgH2F, KMgF3 with the Perovskite Structure
R. Balawendera, M. Guptab, E. Orgazb and L. Komorowskia
aInstitute of Physical and Theoretical Chemistry, Technical University of Wrocław, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland
bInstitut de Sciences des Materiaux, CNRS URA-446, Bâtiment 415, Université de Paris-Sud, 91405 Orsay, Cedex, France
Received: May 16, 1995; revised version: June 30, 1995
Dedicated to Professors Krzyszof Pigoń, Józef W. Rohleder and Zdzisław Ruziewicz on the occasion of their 70th birthday
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The electronic structures of fluoroperovskite KMgF3, hydridoperovskite KMgH3 and the dihydrido-fluoro derivated KΜgH2F have been investi­gated. The energy bands, density of electronic states and partial wave anal­ysis of the density of electronic states have been determined by means of the non-self-consistent augmented plane wave method with the von Barth­-Hedin parametrization for the exchange-correlation term. Our results indi­cate that all three compounds are ionic insulators. Replacing the hydrogen atom by fluorine atom leads to increasing in the energy gap.
DOI: 10.12693/APhysPolA.88.1133
PACS numbers: 71.25.Pi, 71.20.Cf