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- 1. Phys. Rev. B 75, 144404 (2007) , “Ferromagnetism in Fe-doped ZnO nanocrystals: Experiment and theory”, Debjani Karmakar, S. K. Mandal, R. M. Kadam, P. L. Paulose, A. K. Rajarajan, T. K. Nath, A. K. Das, I. Dasgupta, and G. P. DasFe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic transition temperature above 450 K with a low-temperature... (Read more)
- 2. Phys. Rev. B 75, 144102 (2007) , “Theoretical investigation of nitrogen substitution in cubic zirconia”, Thomas BredowNitrogen substitution of oxygen ions in cubic zirconia was studied theoretically at density functional level. Nitrogen contents of 12.5 and 3.1% were studied with Zr8O16−mN2 and Zr32O64−mN2 supercells. For... (Read more)
- 3. 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)
- 4. Phys. Rev. Lett. 98, 196802 (2007) , “Origin of Charge Density at LaAlO3 on SrTiO3 Heterointerfaces: Possibility of Intrinsic Doping”, Wolter Siemons, Gertjan Koster, Hideki Yamamoto, Walter A. Harrison, Gerald Lucovsky, Theodore H. Geballe, Dave H. A. Blank, and Malcolm R. BeasleyAs discovered by Ohtomo and Hwang, a large sheet charge density with high mobility exists at the interface between SrTiO3 and LaAlO3. Based on transport, spectroscopic, and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies... (Read more)
- 5. Phys. Rev. Lett. 98, 196101 (2007) , “Oxygen Vacancies in High Dielectric Constant Oxide-Semiconductor Films”, Supratik Guha and Vijay NarayananWe provide evidence that the oxygen vacancy is a dominant intrinsic electronic defect in nanometer scaled hafnium oxide dielectric films on silicon, relevant to microelectronics technology. We demonstrate this by developing a general model for the kinetics of oxygen vacancy formation in... (Read more)
- 6. Phys. Rev. Lett. 98, 115503 (2007) , “Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO3: LDA+U Study”, Do Duc Cuong, Bora Lee, Kyeong Mi Choi, Hyo-Shin Ahn, Seungwu Han, and Jaichan LeeWe find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO3, a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy... (Read more)
- 7. Phys. Rev. Lett. 98, 045501 (2007) , “Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides”, Stephan Lany and Alex ZungerExisting defect models for In2O3 and ZnO are inconclusive about the origin of conductivity, nonstoichiometry, and coloration. We apply systematic corrections to first-principles calculated formation energies ΔH, and validate our theoretical defect model against... (Read more)
- 8. Appl. Phys. Lett. 89, 262904 (2006) , “Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments”, Peter Broqvist and Alfredo PasquarelloThe authors calculate energy levels associated with the oxygen vacancy in monoclinic HfO2 using a hybrid density functional which accurately reproduces the experimental band gap. The most stable charge states are obtained for varying Fermi level in the HfO2 band gap. To compare... (Read more)
- 9. Appl. Phys. Lett. 89, 202904 (2006) , “Effects of O vacancies and C doping on dielectric properties of ZrO2: A first-principles study”, Gargi Dutta, K. P. S. S. Hembram, G. Mohan Rao, and Umesh V. WaghmareThe authors determine electronic properties, structural stability, and dielectric response of zirconia (ZrO2) with oxygen vacancies (O vacancies) and carbon doping (C doping) using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis.... (Read more)
- 10. Appl. Phys. Lett. 89, 152904 (2006) , “First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide”, Wei Chen, Qing-Qing Sun, Shi-Jin Ding, David Wei Zhang, and Li-Kang WangThe fluorine incorporation into HfO2 with oxygen vacancies has been investigated using first principles calculations. The authors show that atomic fluorine can efficiently passivate the neutral oxygen vacancy with excess energies of 4.98 and 4.39 eV for threefold- and... (Read more)
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Updated at 2010-07-20 16:50:39
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