Publication

Jahn-Teller distortion and electronic structure of LiMn2O4

2009
Journal Articles

Abstract

LiMn2O4 is one of the important cathode material for rechargeable lithium batteries. Standard ab initio studies within local density approximation (LDA) and generalized gradient approximation (GGA) are not able to reproduce the intrinsic insulating electronic structure and Jahn-Teller-type local atomic distortion of LiMn2O4. In the present work, GGA+U method is shown to be able to localize electrons to Mn 3d(z2) orbits in the majority spin channel, and open a gap of about 0.5 eV between the Mn 3d(z2) and Mn 3d(x2-y2). Results from GGA+U calculation showed that Mn ions are in the mixed valence state of Mn3+ and Mn4+. This is in good agreements with experimental observations and different to Mn3.5+ obtained from standard GGA calculations. While Jahn-Teller distortion is not observed in Mn4+O6 octahedra, it is clearly seen in Mn3+O6 octahedra, in which Mn-O bond lengths along the z-axis direction are obviously elongated. (C) 2008 Elsevier B.V. All rights reserved.

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https://infoscience.epfl.ch/entities/publication/6ff6d3e4-9d9e-4be4-b371-70ecc20a6a80

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2009
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/6ff6d3e4-9d9e-4be4-b371-70ecc20a6a80

About this result

Related concepts (32)

Lithium-ion battery

A lithium-ion or Li-ion battery is a type of rechargeable battery which uses the reversible reduction of lithium ions to store energy. The negative electrode of a conventional lithium-ion cell is typically graphite, a form of carbon. This negative electrode is sometimes called the anode as it acts as an anode during discharge. The positive electrode is typically a metal oxide; the positive electrode is sometimes called the cathode as it acts as a cathode during discharge.

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Rechargeable battery

A rechargeable battery, storage battery, or secondary cell (formally a type of energy accumulator), is a type of electrical battery which can be charged, discharged into a load, and recharged many times, as opposed to a disposable or primary battery, which is supplied fully charged and discarded after use. It is composed of one or more electrochemical cells. The term "accumulator" is used as it accumulates and stores energy through a reversible electrochemical reaction.

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Jahn-Teller distortion and electronic structure of LiMn2O4

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