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- 1. Phys. Rev. B 75, 073203 (2007) , “Diffusion mechanisms of native point defects in rutile TiO2: Ab initio total-energy calculations”, Hakim Iddir, Serdar Öüt, Peter Zapol, and Nigel D. BrowningThe structural energetics and diffusion mechanisms of the two most important point defects in rutile TiO2, the oxygen vacancy (VO) and the titanium interstitial (TiI), are examined using the ab initio pseudopotential total-energy method. The two... (Read more)
- 2. Appl. Phys. Lett. 89, 082510 (2006) , “Observation and manipulation of paramagnetic oxygen vacancies in Co-doped TiO2 nanocrystals”, Dengyu Pan, Guoliang Xu, Liya Lv, Yuan Yong, Xiuwei Wang, Jianguo Wan, Guanghou Wang, and Yunxia SuiElectron paramagnetic resonance measurements were presented to investigate paramagnetic oxygen vacancies (F+ centers) in Co-doped TiO2 nanocrystals. Surface and interior F+ centers were manipulated by washing or/and annealing. Anisotropic surface... (Read more)
- 3. Appl. Phys. Lett. 88, 132101 (2006) , “Discovery of the deep level related to hydrogen in anatase TiO2”, Takahira Miyagi, Masayuki Kamei, Takefumi Mitsuhashi, and Atsushi YamazakiDeep level transient spectroscopy was carried out to investigate the origin of the deep levels in the band gap of anatase TiO2. The epitaxial anatase-TiO2 film grown by metal-organic chemical vapor deposition possessed a deep level whose activation energy was 0.52 eV. In... (Read more)
- 4. J. Appl. Phys. 100, 023529 (2006) , “Visible and near-infrared photoluminescences of europium-doped titania film”, C. W. Jia, E. Q. Xie, J. G. Zhao, Z. W. Sun, and A. H. PengEu3+-doped TiO2 films were prepared on silicon substrates by sol-gel method. Anatase and rutile phases appear when the samples were heat treated in oxygen atmosphere at 500 and 900 °C, respectively. Photoluminescence (PL) properties were investigated under the excitation... (Read more)
- 5. Phys. Rev. B 74, 235207 (2006) , “Vacancy-enhanced ferromagnetism in Fe-doped rutile TiO2”, Jun Chen, Paul Rulis, Lizhi Ouyang, S. Satpathy, and W. Y. ChingBased on a series of supercell density functional calculations of Fe-doped TiO2 both with and without O vacancy (VO), we show that VO plays an important role in determining the magnetic properties of the dilute magnetic semiconductors (DMS). Without... (Read more)
- 6. Phys. Rev. B 74, 233201 (2006) , “Electronic and magnetic properties of V-doped anatase TiO2 from first principles”, Xiaosong Du, Qunxiang Li, Haibin Su, and Jinlong YangWe report a first-principles study on the geometric, electronic, and magnetic properties of V-doped anatase TiO2. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti1−xVxO2 (x=6.25% and... (Read more)
- 7. Phys. Rev. B 74, 174407 (2006) , “Superexchange in dilute magnetic dielectrics: Application to (Ti,Co)O2”, K. Kikoin and V. FleurovWe extend the model of ferromagnetic superexchange in dilute magnetic semiconductors to the ferromagnetically ordered highly insulating compounds (dilute magnetic dielectrics). The intrinsic ferromagnetism without free carriers is observed in oxygen-deficient films of anatase TiO2 doped... (Read more)
- 8. Phys. Rev. B 73, 193202 (2006) , “First-principles study of point defects in rutile TiO2–x”, Eunae Cho, Seungwu Han, Hyo-Shin Ahn, Kwang-Ryeol Lee, Seong Keun Kim, and Cheol Seong HwangWe report our first-principles results on point defects in TiO2 in the rutile phase. Both the oxygen vacancy and titanium interstitial are considered. The size effect of the supercell has been examined and the localized state associated with the oxygen vacancy turns out to be sensitive to... (Read more)
- 9. Phys. Rev. B 73, 125205 (2006) , “First-principles study of native defects in anatase TiO2”, Sutassana Na-Phattalung, M. F. Smith, Kwiseon Kim, Mao-Hua Du, Su-Huai Wei, S. B. Zhang, and Sukit LimpijumnongNative point defects in anatase TiO2 are investigated by using first-principles pseudopotential calculations based on density-functional theory (DFT). Antisite defects, namely, Ti-antisite (TiO) and O-antisite (OTi), have high formation energies and are hence... (Read more)
- 10. Phys. Rev. Lett. 97, 166803 (2006) , “Electronic Structure of Defect States in Hydroxylated and Reduced Rutile TiO2(110) Surfaces”, Cristiana Di Valentin, Gianfranco Pacchioni, and Annabella SelloniIt has been experimentally observed that a bridging oxygen vacancy on the rutile TiO2(110) surface introduces localized Ti3+ 3d1 states about 1 eV below the conduction band which are not removed upon dissociation of a water molecule and formation of a pair of... (Read more)
- 11. J. Appl. Phys. 98, 053707 (2005) , “An asymmetry of conduction mechanisms and charge trapping in thin high-k HfxTiySizO films”, A. Paskaleva, A. J. Bauer, M. LembergerThe electrical behavior of high-permittivity (high-k) hafnium titanium silicate (HfxTiySizO) layers with different Hf:Ti ratios in the films is investigated. The films were deposited by metal-organic chemical-vapor deposition using a... (Read more)
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