Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO<sub>4</sub>: First-Principles Study

Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO<sub>4</sub>: First-Principles Study

The impact of Na atom deintercalation on olivine NaMnPO<sub>4</sub> was investigated in a first-principle study for prospective use as cathode materials in Na-ion batteries. Within the generalized gradient approximation functional with Hubbard (U) correction, we used the plane-wave pseud...

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Bibliographic Details
Main Authors: Ratshilumela S. Dima, Prettier M. Maleka, Nnditshedzeni E. Maluta, Rapela R. Maphanga
Format: Article
Language:English
Published: MDPI AG 2022-07-01
Series:Materials
Subjects:
elastic properties
first-principle calculations
sodium-ion batteries
NaMnPO<sub>4</sub>
olivine
Online Access:https://www.mdpi.com/1996-1944/15/15/5280

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https://www.mdpi.com/1996-1944/15/15/5280

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