A-Site Cation Bulk and Surface Diffusion in A-Site-Deficient BaZrO3 and SrZrO3 Perovskites

Yoko, A; Wang, JJ; Umezawa, N; Ohno, T; Oshima, Y

Yoko, A (reprint author), Univ Tokyo, Grad Sch Frontier Sci, Dept Environm Syst, Kashiwanoha 5-1-5, Kashiwa, Chiba 2778563, Japan.; Wang, JJ (reprint author), Natl Inst Mat Sci, Int Ctr Mat Nanoarchitecton MANA, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan

JOURNAL OF PHYSICAL CHEMISTRY C, 2017; 121 (22): 12220

Abstract

Diffusion of A-site cations in A-site-deficient BaZrO3 and SrZrO3 perovskite oxides was investigated by first principles nudged elastic band calculati......

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