First Principles Investigation of NASICON-Structured LiTi2(PO4)3 and Mg0.5Ti2(PO4)3 Solid Electrolytes

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First Principles Investigation of NASICON-Structured LiTi2(PO4)3 and Mg0.5Ti2(PO4)3 Solid Electrolytes

The structural and electronic properties of NASICON-Structured LiTi2(PO4)3 and Mg0.5Ti2(PO4)3 were studied by performing first-principles Density Functional Theory (DFT) calculations. Geometrical optimization was conducted before the primitive cell of these structures by using different exchange-cor...

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Bibliographic Details
Published in:	International Journal of Electrochemical Science
Main Author:	Fami A.M.A.; Wahab N.A.; Rani M.S.A.; Yaakob M.K.; Mustaffa N.A.
Format:	Article
Language:	English
Published:	Electrochemical Science Group 2022
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122575767&doi=10.20964%2f2022.01.03&partnerID=40&md5=08c8dcd5f4b1174c9d52671df793e895

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