Article abstract
Nature Materials 3, 627 - 631 (2004)
Published online: 22 August 2004 | doi:10.1038/nmat1178
Subject Categories: Semiconductors | Materials for energy | Computation, modelling and theory
A first-order Mott transition in LixCoO2
C. A. Marianetti1, G. Kotliar2 & G. Ceder1,3
Abstract
Despite many years of experimental searches for a first-order Mott transition in crystalline-doped semiconductors, none have been found. Extensive experimental work has characterized a first-order metal–insulator transition in LixCoO2, the classic material for rechargeable Li batteries, with a metallic state for x < 0.75 and insulating for x > 0.95. Using density functional theory calculations on large supercells, we identify the mechanism of this hereto anomalous metal–insulator transition as a Mott transition of impurities. Density functional theory demonstrates that for dilute Li-vacancy concentrations, the vacancy binds a hole and forms impurity states yielding a Mott insulator. The unique feature of LixCoO2 as compared with traditional doped semiconductors, such as Si:P, is the high mobility of the Li vacancies, which allows them to rearrange into two distinct phases at the temperature of the metal–insulator transition.
- Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
- Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
- Center for Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Correspondence to: G. Ceder1,3 e-mail: gceder@mit.edu
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