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A first-order Mott transition in LixCoO2.

C A Marianetti¹, G Kotliar, G Ceder

¹Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.

Nature Materials

|August 24, 2004

Summary

Researchers identified the anomalous metal-insulator transition in Li(x)CoO(2) as a Mott transition of impurities. This occurs due to mobile lithium vacancies forming impurity states, unlike traditional doped semiconductors.

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Area of Science:

Materials Science
Condensed Matter Physics
Solid-State Chemistry

Background:

A first-order Mott transition has been elusive in crystalline-doped semiconductors.
Li(x)CoO(2), a key material for rechargeable Li batteries, exhibits a first-order metal-insulator transition.
The metallic state exists for x < 0.75, while the insulating state is observed for x > 0.95.

Purpose of the Study:

To elucidate the mechanism behind the anomalous metal-insulator transition in Li(x)CoO(2).
To investigate the role of lithium vacancies in the transition.
To compare the transition mechanism with traditional doped semiconductors.

Main Methods:

Density Functional Theory (DFT) calculations were performed on large supercells.
Analysis focused on dilute lithium vacancy concentrations and their effect on electronic states.

Main Results:

The metal-insulator transition in Li(x)CoO(2) is identified as a Mott transition of impurities.
Lithium vacancies bind holes, forming impurity states that lead to a Mott insulator.
High mobility of Li vacancies allows phase separation at the transition temperature, distinguishing it from Si:P.

Conclusions:

The study reveals the impurity Mott transition mechanism in Li(x)CoO(2).
Mobile lithium vacancies are crucial for this unique Mott transition.
This finding offers new insights into metal-insulator transitions in battery materials.

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