期刊
PHYSICS LETTERS A
卷 372, 期 9, 页码 1527-1530出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2007.10.011
关键词
defects; rutile; TiO2; first-principles
Native point defects in the rutile TiO2 are studied via first-principles pseudopotential calculations. Except for the two antisite defects, all the native point defects have low formation energies. Under the Ti-rich growth condition, high concentrations of titanium interstitials and oxygen vacancies would form spontaneously in p-type samples; whereas high concentrations of titanium vacancies would form spontaneously in n-type samples regardless of the oxygen partial pressure. (c) 2007 Elsevier B.V. All rights reserved.
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