منابع مشابه
Charge order in Magnetite. An LDA+U study
– The electronic structure of the monoclinic structure of Fe3O4 is studied using both the local density approximation (LDA) and the LDA+U . The LDA gives only a small charge disproportionation, thus excluding that the structural distortion should be sufficient to give a charge order. The LDA+U results in a charge disproportion along the c-axis in good agreement with the experiment. We also show...
متن کاملCharge order in Fe2OBO3: An LSDA+U study
I. Leonov,1 A. N. Yaresko,2 V. N. Antonov,3 J. P. Attfield,4 and V. I. Anisimov5 1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute for Physics, University of Augsburg, Germany 2Max-Planck Institute for the Physics of Complex Systems, Dresden, Germany 3Institute of Metal Physics, Vernadskii Street, 03142 Kiev, Ukraine 4Centre for Science at Extreme Conditions,...
متن کاملComment on “ Charge order in Fe 2 OBO 3 : An LSDA + U study ”
In a recently published paper Phys. Rev. B 72, 014407 2005 , Leonov et al. present an LSDA+U study of the low temperature monoclinic structure of the iron oxoborate Fe2OBO3 . They report on Fe2+-Fe3+ charge ordering without taking into account recent resonant x-ray scattering experiments, which demonstrate the lack of charge ordering in a closely related oxide such as Fe3O4. They propose that t...
متن کاملFirst-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter
The electronic structure and properties of cerium oxides CeO2 and Ce2O3 have been studied in the framework of the LDA+U and GGA PW91 +U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formatio...
متن کاملOxygen vacancy clustering and electron localization in oxygen-deficient SrTiO(3): LDA + U study.
We find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO(3), a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy clustering and the associated electron localization lead to a profound impact on materials properties, e.g., the reduction...
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ژورنال
عنوان ژورنال: Europhysics Letters (EPL)
سال: 2005
ISSN: 0295-5075,1286-4854
DOI: 10.1209/epl/i2004-10416-x