The 69th JSAP Spring Meeting 2022

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CS Code-sharing session » 【CS.6】 Code-sharing Session of 6.5 & 7.6

[26p-E206-1~14] CS.6 Code-sharing Session of 6.5 & 7.6

Sat. Mar 26, 2022 1:00 PM - 5:15 PM E206 (E206)

Masahito Tagawa(Kobe Univ.), Naoka Nagamura(NIMS), Masaru Takizawa(立命館大)

2:45 PM - 3:00 PM

[26p-E206-6] Theory on polaron self-diffusion generated by H adsorption on rutile TiO2

〇Koichi Kato1, Katsuyuki Fukutani1 (1.IIS, Tokyo Univ.)

Keywords:polaron, hydrogen, rutile

Small polaron is formed by H atom adsorption onto rutile TiO2. Migration of isolated small polarons can be, on the other hand, theoretically obsreved by transfering strains around the polaron. By applying the transfer of strains, migration barriers are found to be larger as the polaron moves far from the H atom.