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The metal-insulator phase transition in mixed potassium-rubidium electro-sodalites.

Authors
Type
Published Article
Journal
Acta crystallographica. Section A, Foundations of crystallography
Publication Date
Volume
60
Issue
Pt 5
Pages
450–454
Identifiers
PMID: 15477684
Source
Medline
License
Unknown

Abstract

The collapse under pressure of the antiferromagnetic ground state of the potassium-rubidium electro-sodalite is studied using the linearized augmented plane wave with local orbitals method. Special considerations needed for setting up this basis for systems such as the electro-sodalites are discussed. It is demonstrated that the magnetism collapses at a unit-cell volume similar to potassium electro-sodalite and rubidium electro-sodalite. A critical pressure of 8 GPa is predicted. The mechanism behind the collapse is a mixing of the F-center states with the highly diffuse unoccupied p states of the alkali atoms.

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