ABO₃的电学和结构性质：B - O库仑排斥力在铁电性中的作用
Electronic and Structural Properties of ABO3: Role of the B-O Coulomb Repulsions for Ferroelectricity.
作者信息
Miura Kaoru, Azuma Masaki, Funakubo Hiroshi
机构信息
Corporate R&D Headquarters, Canon Inc., 3-30-2 Shimomaruko, Ohta-ku, Tokyo 146-8501, Japan.
Materials and Structures Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8502, Japan.
出版信息
Materials (Basel). 2011 Jan 17;4(1):260-273. doi: 10.3390/ma4010260.
We have investigated the role of the Ti-O Coulomb repulsions in the appearance of the ferroelectric state in BaTiO3 as well as the role of the Zn-O Coulomb repulsions in BiZn0.5Ti0.5O3, using a first-principles calculation with optimized structures. In tetragonal BaTiO3, it is found that the Coulomb repulsions between Ti 3s and 3p states and O 2s and 2p states have an important role for the appearance of Ti ion displacement. In BiZn0.5Ti0.5O3, on the other hand, the stronger Zn-O Coulomb repulsions, which are due to the 3s, 3p, and 3d (d10) states of the Zn ion, have more important role than the Ti-O Coulomb repulsions for the appearance of the tetragonal structure. Our suggestion is consistent with the other ferroelectric perovskite oxides ABO3 in the appearance of tetragonal structures as well as rhombohedral structures.
我们使用具有优化结构的第一性原理计算方法，研究了Ti - O库仑排斥力在BaTiO₃铁电态出现过程中的作用，以及Zn - O库仑排斥力在BiZn₀.₅Ti₀.₅O₃中的作用。在四方晶系的BaTiO₃中，发现Ti 3s和3p态与O 2s和2p态之间的库仑排斥力对Ti离子位移的出现起着重要作用。另一方面，在BiZn₀.₅Ti₀.₅O₃中，由于Zn离子的3s、3p和3d（d¹⁰）态导致的更强的Zn - O库仑排斥力，在四方结构的出现中比Ti - O库仑排斥力起着更重要的作用。我们的建议与其他铁电钙钛矿氧化物ABO₃在四方结构以及菱面体结构的出现情况是一致的。
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