Open AccessELECTRONIC STRUCTURES OF VACANCIES AND IMPURITIES IN CUBIC YTTRIA STABILIZED ZIRCONIA CRYSTALS
Author(s) -
Yuanwu Qiu,
Bo Zhang,
Jiancheng Liu
Publication year - 1993
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.42.1297
Subject(s) - materials science , impurity , cubic zirconia , cobalt , ion , yttria stabilized zirconia , crystal (programming language) , condensed matter physics , chemical physics , crystallography , ceramic , physics , chemistry , programming language , quantum mechanics , computer science , metallurgy , composite material
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)-Xα method. 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.