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Redox, Magnetic, and Structural Properties of α-NaMnO2 Cathode Material Analyzed by Fitting-Free DFT+U Calculations, Parameterized by the Linear Response Approach

Evaluation of electrochemical properties of cathodes of alkali-ion batteries in good agreement with experimental measurements, while avoiding empirical fitting is a highly desirable goal in materia... Click to show full abstract

Evaluation of electrochemical properties of cathodes of alkali-ion batteries in good agreement with experimental measurements, while avoiding empirical fitting is a highly desirable goal in materia...

Keywords: cathode material; namno2 cathode; structural properties; magnetic structural; redox magnetic; properties namno2

Journal Title: Journal of Physical Chemistry C
Year Published: 2021

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