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

• 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

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-correlation energy functional. The Local Density Approximation (LDA) and Generalized-Gradient Approximation functional with Perdew-Burke-Ernzerhof (GGA-PBE) were used to execute structural and electronic properties for both materials. Calculated structural parameters and electronic properties such as band gap, the electronic density of states, and the partial density of states were presented. © 2022. The Authors. Published by ESG (www.electrochemsci.org).