[7a-A202-1~8] 6.3 Oxide electronics

[7a-A202-8] First Principles Analysis of Structural Transformation between \alpha’ and \alpha phases for LiZr₂(PO₄)₃ Solid State Electrolytes with NASICON Type

〇Minoru Ikeda¹, Takahisa Ohno¹, Kazutaka Mitsuishi¹, Yoshiyuki Inaguma², Koki Funayama², Daisuke Mori^2,3 (1.NIMS, 2.Gakushuin Univ., 3.Mie Univ.)

Keywords:solid state electrolyte with NASICON type, phase transition, First principles calculations

Previously, we reported our theoretical analysis of Li diffusion in LiZr₂(PO₄)₃ with NASICON type using the first-principles calculations. LZPO shows the phase transition of the crystal structutre at 330K. At lower temperature, LZPO takes triclinic structure with C-1 symmetry (alpha' phase), whereas at higher temperature it takes rhombohedral structure with R3C symmetry (alpha phase). We study the phase transition between alpha' and alpha phases of LZPO using the phonon vibration analysis based on the force field derived by the first principles calculations. We also report the isotope effects of Li on the transion temperature.