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Pressure induced complexity in a lithium monolayer: Ab initio calculations

Pressure induced complexity in a lithium monolayer: Ab initio calculations Light alkali metals have usually been considered as simple metals due to their monovalency and high conductivity. In these metals ionic pseudopotentials are weak and the nearly free electron model (NFE) becomes quite accurate at normal conditions. However, very recent experiments have shown that at high pressures their electronic properties deviate radically from the NFE model and even become unexpected good superconductors. In this work we present ab initio calculations to analyze the deviation from simplicity in a lithium monolayer (ML) when pressure is applied. We have seen that as a result of the increasing nonlocal character of the atomic pseudopotential with increasing pressure, the surprising half filling tight bindinglike nesting observed in the Fermi line can explain the interesting complex behavior in a lithium ML, induced by its correlated structural, electronic, and even magnetic properties. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Pressure induced complexity in a lithium monolayer: Ab initio calculations

Physical Review B , Volume 72 (12) – Sep 15, 2005
5 pages

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Publisher
American Physical Society (APS)
Copyright
Copyright © 2005 The American Physical Society
ISSN
1550-235X
DOI
10.1103/PhysRevB.72.125406
Publisher site
See Article on Publisher Site

Abstract

Light alkali metals have usually been considered as simple metals due to their monovalency and high conductivity. In these metals ionic pseudopotentials are weak and the nearly free electron model (NFE) becomes quite accurate at normal conditions. However, very recent experiments have shown that at high pressures their electronic properties deviate radically from the NFE model and even become unexpected good superconductors. In this work we present ab initio calculations to analyze the deviation from simplicity in a lithium monolayer (ML) when pressure is applied. We have seen that as a result of the increasing nonlocal character of the atomic pseudopotential with increasing pressure, the surprising half filling tight bindinglike nesting observed in the Fermi line can explain the interesting complex behavior in a lithium ML, induced by its correlated structural, electronic, and even magnetic properties.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Sep 15, 2005

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