First-Principles Study on Electronic Structure and Thermodynamic Stability of Sr(Ti,Ru)O3.

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  • Shimizu Tatsuo
    Advanced LSI Technology Laboratory, Corporate Research and Development Center, Toshiba Corporation, Komukai Toshiba-cho, Saiwai-ku, Kawasaki, Kanagawa 212-8582, Japan
  • Kawakubo Takashi
    Advanced LSI Technology Laboratory, Corporate Research and Development Center, Toshiba Corporation, Komukai Toshiba-cho, Saiwai-ku, Kawasaki, Kanagawa 212-8582, Japan

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  • First-Principles Study on Electronic Structure and Thermodynamic Stability of Sr(Ti,Ru)O<sub>3</sub>

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Not only the electronic structure but also the thermodynamic stability of Sr(Ti,Ru)O3 is investigated using the first-principles method. For the electronic structure with small Ru concentration, the Ru t2g states appear below the middle of the band gap of SrTiO3. In this case, the wave functions of the Ru t2g states are localized at the Ru site. As a Ru concentration increases to more than 50 mol%, the inside-gap states gradually become delocalized. Therefore, a conductive Sr(Ti,Ru)O3 thin film is expected. On the other hand, thermodynamic stability of a Sr(Ti,Ru)O3 thin film is enhanced drastically relative to that of SrRuO3, as Ru concentration decreases. Sr(Ti,Ru)O3 with Ru concentration of more than 60 mol% may oxidize the neighboring (Ti,Al)N layer, which is often used as a barrier metal in memory-cell capacitors. In short, Sr(Ti,Ru)O3 with Ru concentration of about 50 mol% is proposed as a promising candidate material for new electrodes.

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