Energy levels of oxygen vacancies in BiFeO3 by screened exchange

Clark, S. J.; Robertson, J.
January 2009
Applied Physics Letters;1/12/2009, Vol. 94 Issue 2, pN.PAG
Academic Journal
The oxygen vacancy in BiFeO3 is calculated to be a double donor with states 0.6 eV below the conduction band edge, consistent with cathodoluminescence and electronic conductivity data. The atomic configurations were relaxed using the local density approximation plus Hubbard U (LDA+U) to the electron-correlation energy for each defect charge state to ensure that the oxide had a nonzero band gap. The defect formation energies were calculated using the screened exchange (sX) functional.


Related Articles

  • Ab initio study on intrinsic defect properties of germanium nitride considered for gate dielectric. Yang, M.; Wang, S. J.; Peng, G. W.; Wu, R. Q.; Feng, Y. P. // Applied Physics Letters;9/24/2007, Vol. 91 Issue 13, p132906 

    First-principles calculations based on density-functional theory and local-density approximation were carried out to investigate intrinsic defect properties in β-Ge3N4. It was found that nitrogen vacancies are the main source of intrinsic defects in Ge3N4 due to their low formation energy....

  • First-principles LDA+U studies of the In-doped ZnO transparent conductive oxide. Zhou, X. H.; Hu, Q.-H.; Fu, Y. // Journal of Applied Physics;Sep2008, Vol. 104 Issue 6, p063703 

    Electronic energy band structure of In-doped ZnO transparent conducting oxide was investigated by density functional calculations using local density approximation+Hubbard U (LDA+U) scheme. By systematically calculating the formation energies and transition energy levels of In atom and...

  • High-resolution spectrum of the C–O stretch overtone band in methyl alcohol. Mukhopadhyay, I.; Ozier, I.; Lees, R. M. // Journal of Chemical Physics;11/15/1990, Vol. 93 Issue 10, p7049 

    The Fourier-transform spectrum of the CH3OH overtone C–O stretching band (vCO=2←0) has been recorded in the range 1950–2060 cm-1, at a resolution of 0.004 cm-1. The spectrum is resolved into J multiplets, each displaying complicated substructure due to strong...

  • Electronic characterization of several 100 μm thick epitaxial GaAs layers. Talbi, N.; Khirouni, K.; Sun, G. C.; Samic, H.; Bourgoin, J. C. // Journal of Materials Science: Materials in Electronics;May2008, Vol. 19 Issue 5, p487 

    Non intentionally doped thick epitaxial GaAs layers, grown by chemical vapour phase epitaxy using a high growth rate, are characterized by different electrical techniques applied on a junction (forward and reverse Current–Voltage characteristics, Current versus time and temperature, Deep...

  • Effect of conduction-band nonparabolicity on quantized energy levels of a quantum well. Hiroshima, T.; Lang, R. // Applied Physics Letters;8/25/1986, Vol. 49 Issue 8, p456 

    The effects of conduction-band nonparabolicity on quantized energy levels of an In0.5Ga0.5As /In0.5Al0.5As quantum well have been analyzed using the original Luttinger–Kohn ‘‘effective mass’’ equation, which is, in principle, valid as long as the perturbation to...

  • Properties of activated states of oxygen and carbon atoms during diffusion in a-Ti. Vykhodets, V. B.; Fishman, A. Ya. // JETP Letters;9/25/98, Vol. 68 Issue 6, p539 

    Activated energy states of interstitial atoms in a-Ti crystals are investigated. Previous precision experiments on the anisotropy of the diffusion coefficients D[sub zz]/D[sub xx] in this system revealed that d(D[sub zz]/D[sub xx])/dT has different signs for oxygen and carbon. It is shown that...

  • Location of energy levels of oxygen-vacancy complex in GaAs. Skowronski, M.; Neild, S. T.; Kremer, R. E. // Applied Physics Letters;8/27/1990, Vol. 57 Issue 9, p902 

    Experimental results of photoexcitation and thermal deactivation of localized vibrational mode absorption of the oxygen-vacancy complex in GaAs are reported. Two levels within the energy gap are observed, one located at 0.14 eV and the other between 0.57 eV and 0.75 eV below the conduction-band...

  • New Results On 8B And 23O Ground State Properties. Cortina-Gil, D.; Fernandez-Vazquez, J.; Attallah, F.; Baumann, T.; Benlliure, J.; Borge, M. J. G.; Chulkov, L.; Forssén, C.; Fraile, L. M.; Geissel, H.; Gerl, J.; Ithashi, K.; Janik, R.; Jonson, B.; Karlsson, S.; Lenske, H.; Mandal, S.; Markenroth, K.; Meister, M. // AIP Conference Proceedings;2003, Vol. 656 Issue 1, p315 

    One-nucleon removal reactions at relativistic energies have been used as spectroscopic tool to obtain information about the ground state properties of [sup 8]B and [sup 23]O. Using the FRS at GSI, the longitudinal momentum distributions of the emerging fragments after breakup and the one-nucleon...

  • An experimental and theoretical study of the doubly charged ion O2+2. Fournier, J.; Fournier, P. G.; Langford, M. L.; Mousselmal, M.; Robbe, J. M.; Gandara, G. // Journal of Chemical Physics;3/1/1992, Vol. 96 Issue 5, p3594 

    The energy levels of triplet states of doubly charge oxygen, obtained using double charge transfer spectroscopy, have been examined in the light of ab initio calculations. Four peaks were found in the double charge transfer spectrum with energies of 41.1±0.2, 43.2±0.2, 48.2±0.3, and...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics