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

Bo Jiang, Gege Zhou, Kai Huang, Jungang Hou, Shuqiang Jiao, Hongmin Zhu

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


The structural stability of β-TiO with FCC NaCl structure was investigated via the first-principles method based on density functional theory. It found that the β-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 β-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 β-TiO. Based on the above calculation results, the relaxation structure of β-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 β-TiO.

Original languageEnglish
Pages (from-to)110-116
Number of pages7
JournalPhysica B: Condensed Matter
Publication statusPublished - 2013 Jul 15
Externally publishedYes


  • First-principles
  • Physical properties
  • Structural stability
  • β-TiO

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering


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