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

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Balawender R., Gupta M., Orgaz E., Komorowski L.
Acta Physica Polonica A
|
1995
|
vol. 88
|
issue 6
1133-1141
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.
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