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 exchangecorrelation 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.

Automated summary

The structural and electronic properties of NASICON-structured LiTi2(PO4)(3) and Mg0.5Ti2(PO4)(3) were calculated using first-principles Density Functional Theory (DFT). Geometrical optimization was performed before applying different exchange-correlation energy functionals. Local Density Approximation (LDA) and Generalized-Gradient Approximation functional with Perdew-Burke-Ernzerhof (GGA-PBE) were employed to investigate the structural and electronic properties of both materials. The calculated parameters, such as band gap, electronic density of states, and partial density of states, were presented.