Site-selective Mott transition in rare-earth-element nickelates.
Phys Rev Lett
; 109(15): 156402, 2012 Oct 12.
Article
em En
| MEDLINE
| ID: mdl-23102343
ABSTRACT
A combination of density functional and dynamical mean field theory calculations are used to show that the remarkable metal-insulator transition in the rare-earth-element nickelate perovskites arises from a site-selective Mott phase, in which the d electrons on half of the Ni ions are localized to form a fluctuating moment while the d electrons on other Ni ions form a singlet with holes on the surrounding oxygen ions. The calculation reproduces key features observed in the nickelate materials, including an insulating gap in the paramagnetic state, a strong variation of static magnetic moments among Ni sites and an absence of charge order. A connection between structure and insulating behavior is documented. The site-selective Mott transition may be a more broadly applicable concept in the description of correlated materials.
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MEDLINE
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En
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Phys Rev Lett
Ano de publicação:
2012
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Article