TY - JOUR
T1 - Structural stability of β-TiO with disordered vacancies
T2 - A first-principles calculation
AU - Jiang, Bo
AU - Zhou, Gege
AU - Huang, Kai
AU - Hou, Jungang
AU - Jiao, Shuqiang
AU - Zhu, Hongmin
N1 - Funding Information:
This work was supported by National Science Foundation of China (Nos. 50934001 , 21071014 , 51102015 and 51004008 ), the Fundamental Research Funds for the Central Universities (Nos. FRF-AS-11-002A , FRF-TP-12-023A , and FRF-MP-09-006B ), Research Fund for the Doctoral Program of Higher Education of China (No. 20090006110005 ), National High Technology Research and Development Program of China (863 Program, No. 2012AA062302 ), Program of the Co-Construction with Beijing Municipal Commission of Education of China (Nos. 00012047 and 00012085 ) and the Program for New Century Excellent Talents in University ( NCET-11-0577 ).
PY - 2013/7/15
Y1 - 2013/7/15
N2 - 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.
AB - 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.
KW - First-principles
KW - Physical properties
KW - Structural stability
KW - β-TiO
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U2 - 10.1016/j.physb.2013.04.021
DO - 10.1016/j.physb.2013.04.021
M3 - Article
AN - SCOPUS:84877933024
SN - 0921-4526
VL - 421
SP - 110
EP - 116
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
ER -