Defect structure in transition-metal monoxides.
作者： P. K. Khowash , D. E. Ellis
关键词: Crystal structure 、 Vacancy defect 、 Materials science 、 Transition metal 、 Condensed matter physics 、 Crystallographic defect 、 Metal 、 Lattice (order) 、 Frenkel defect 、 Chemical physics 、 Electronic structure
摘要: The electronic structure and stabilization energy of metal vacancy vacancy-interstitial clusters are studied in transition-metal monoxides using the first-principles local-density theory. discrete-variational method embedded-cluster scheme is used to obtain both one-electron properties cohesive energies. Our calculations predict greater stability for 2:1 (vacancy:interstitial) defect over simple vacancies. This agreement with experiments MnO heavier 3d compounds, but TiO VO lattice vacancies at metallic or oxygen sites experimentally predominant. single calculated be close energy, so cluster-size effects computational limitations need considered further. For FeO CoO, however, 4:1 interstitial complex found more stable than other defects, accord experiment. probability formation their aggregates explored; ion tends a trivalent state as previously determined CoO.
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