First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation: Na<sub>x</sub>MnPO<sub>4</sub> Arrangement

Ratshilumela Steve Dima

[PS1-60] First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation: Na_xMnPO₄ Arrangement

*Ratshilumela Steve Dima^1,3, David Tshwane^1,2, Prettier Maleka¹, Eric Maluta^2,3, Regina Maphanga^1,2 (1. CSIR (South Africa), 2. National Institute of Theoretical Physics (South Africa), 3. University of Venda (South Africa))

Keywords:cluster expansion , Monte Carlo Simulation, Energy storage, Sodium-ion

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Poster 1

[PS1-60] First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation: Na_xMnPO₄ Arrangement

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Presentation information

Poster 1

[PS1-60] First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation: NaxMnPO4 Arrangement

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[PS1-60] First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation: Na_xMnPO₄ Arrangement