Electronic Structure of KMgH_{3}, KMgH_{2}F, KMgF_{3} with the Perovskite Structure

• Authors: R. Balawender , M. Gupta , E. Orgaz , L. Komorowski
• Languages of publication: EN

Abstracts

EN

The electronic structures of fluoroperovskite KMgF_{3}, hydridoperovskite KMgH_{3} and the dihydrido-fluoro derivated KΜgH_{2}F 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.

Keywords

EN

71.20.Cf; 71.25.Pi

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1995
• Volume: 88
• Issue: 6
• Pages: 1133-1141

Dates

published

1995-12

received

1995-05-16

(unknown)

1995-06-30

Contributors

author

R. Balawender

• Institute of Physical and Theoretical Chemistry, Technical University of Wrocław, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland

author

M. Gupta

• Institut de Sciences des Materiaux, CNRS URA-446, Bâtiment 415, Université de Paris-Sud, 91405 Orsay, Cedex, France

author

E. Orgaz

• Institut de Sciences des Materiaux, CNRS URA-446, Bâtiment 415, Université de Paris-Sud, 91405 Orsay, Cedex, France

author

L. Komorowski

• Institute of Physical and Theoretical Chemistry, Technical University of Wrocław, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland