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中文摘要：
阐明了电负性理论是经典理论，不能准确判断只有氧空位锐钛矿半导体超胞与取代氧掺碳原子和氧空位同时存在的锐钛矿半导体超胞的成键特征，而共价键和混合键是量子效应问题，用多原子系统的Schroedinger方程或电子密度函数理论能完满解释。因此，所有计算都是基于密度泛函理论（DFT）框架下的第一性原理平面波超软赝势方法。研究只有氧空位锐钛矿TiO2的键型与取代氧掺碳和氧空位共存的锐钛矿TiO2的键型后发现，由共价键向离子键转化趋势的成键特征，纠正了由共价键向共价键转化的错误结论。
英文摘要：
The thesis clarify that electronegative theory is a sutra, theory, however,it can＇t judge accurately the keytpe of anatase semi-conductor supercell and replacement of oxygen e-doped oxygen vacancy coexist anatast semi-conductor supercell. Covalent bond and blend bond are quanta domino effect,it can be explained successfully with schrodinger of atom system or electrom＇c density function theory. Therefore,all the calculation is based on First principles plain wave Ultra-soft pseudo-potential technolopy keytype of oxygen vacancy anatase TiO2 and replacement of oxygen c-doped oxygen vacancy coexist is discovered：the reytype of trend from covalent bond to electrovalent bond. The research shows that the switch from covalent bond to convalent bond is incorrect.
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