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First Principles Simulations of Phase Stability in Stoichiometric and Doped LiMnO2

  • Alexander I. Landa (a1), Chun-Chieh Chang (a1), Prashant N. Kumta (a1), Blanka Magyari-Köpe (a2), Levente Vitos (a3), Rajeev Ahuja (a4) and Igor A. Abrikosov (a4)...

Abstract

The full charge density exact muffin-tin orbitals method has been used to study the stability of lithium-manganese oxides exhibiting different crystallographic allotropes. Calculations have been performed for ferromagnetic and antiferromagnetic phases of LiMnO2 as well as for the phase with local moment disorder. For the ordered LiMnO2 compound we reproduced the correct ground state, the antiferromagnetic orthorhombic structure. The effect of doping LiMnO2 by Co was considered with the aim to predict the stabilization of the layered structure.

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First Principles Simulations of Phase Stability in Stoichiometric and Doped LiMnO2

  • Alexander I. Landa (a1), Chun-Chieh Chang (a1), Prashant N. Kumta (a1), Blanka Magyari-Köpe (a2), Levente Vitos (a3), Rajeev Ahuja (a4) and Igor A. Abrikosov (a4)...

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