氧化钇稳定立方氧化锆晶体中空位和杂质的电子结构

ELECTRONIC STRUCTURES OF VACANCIES AND IMPURITIES IN CUBIC YTTRIA STABILIZED ZIRCONIA CRYSTALS

用分离变量(DV)-X_α方法计算了氧化钇稳定立方氧化锆晶体中氧空位和二价和三价钴杂质离子的电子结构。用各种簇模拟氧空位的不同组态和钴离子的不同配位。报道了各种簇的单电子本征值和电荷分布。用过渡态计算获得光学跃迁的能量,并与实验数据进行了比较。讨论了组分和热处理对晶体吸收光谱的影响。

The electronic structures of oxygen vacancies and substitutional divalent and trivalent cobalt ions in cubic yttria stablilized zirconia crystals were calculated by the discrete-variation-al (DV)-X_αmethod. Various clusters account for different configurations of the oxygen vacancies and different coordinations of the cobalt ions. The oneelecton eigenvalues and charge distributions of the clusters were given. The energies of optical transitions were obtained by transition-state calculations, and compared with available experimental date. The effects of composition and thermal processing on the absoption spectra of the crystal are discussed.