Structural stability of ¦Â-TiO with disordered vacancies: A first-principles calculation

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• 作者：Bo Jiang ; ^{youqin5912@yahoo.com.cn} ; Gege Zhou ; Kai Huang ; Jungang Hou ; Shuqiang Jiao ; Hongmin Zhu
• 关键词：¦Â-TiO ; Structural stability ; Physical properties ; First-principles
• 刊名：Physica B
• 出版年：2013
• 出版时间：15 July, 2013
• 年：2013
• 卷：421
• 期：Complete
• 页码：110-116
• 全文大小：5689 K

文摘

The structural stability of ¦Â-TiO with FCC NaCl structure was investigated via the first-principles method based on density functional theory. It found that the ¦Â-TiO with certain content vacancies was the most stable structure determined by calculation using GGA density functional with the continuously increasing vacancies. The electronic properties of ¦Â-TiO such as DOS, PDOS, bond population and charge density, were also calculated which demonstrated that Ti-Ti bond forms around O-vacancy due to the weaker O-Ti bond. The calculating results about thermodynamic and elastics properties are given and compared with the actual ¦Â-TiO. Based on the above calculation results, the relaxation structure of ¦Â-TiO with vacancies is found to be consistent with the actual structures having a disordered array of stoichiometric vacancies about 15 % at both oxygen and titanium sites. All of these validate the advantages of our investigations with GGA method for predicting physical properties in ¦Â-TiO.