Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4 : An ab-initio study

• LiMn2O4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental compatibility. By means of first-principles calculations, we study the structural, magnetic, and electronic properties of LiMn2O4 under ambient conditions and high hydrostatic pressures (until 20 GPa). We obtain two oxidation states for Mn, even using a cubic structure, which differ in all analyzed properties: structural, electronic, and magnetic. At P > 0, such properties were found to display a standard behavior decreasing smoothly and linearly with pressure. Furthermore, the enthalpy of cubic and orthorhombic structures under low and high-pressure conditions were examined, showing that no cubic to orthorhombic phase transition exists in all the investigated pressure range, nor is a magnetic cubic to a non-magnetic cubic phase transition possible.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

Cathodes

Electronic properties

Electronic structure

Hydrostatic pressure

Lithium compounds

Pressure effects

Structural properties

Ab initio study

Cathodes material

Cubic structure

Electronic and magnetic properties

Electronic.structure

Limn2O4 under pressure

Low toxicity

Low-costs

Natural abundance

Property

Manganese compounds

Physics

Fysik

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