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F-center impact on F-Center Impact on Photoelectrochemical Properties in Hematite
ArticleAbstract: Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect inPalabras claves:?-Fe O 2 3Autores:A. Stashans, R. Rivera EscobarFuentes:rraaeLarge hole polarons in Sc-doped TiO2 crystals
ArticleAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:DFT + UAutores:A. StashansFuentes:rraaeIron impurity in zircon by DFT computations
ArticleAbstract: A single Fe impurity impact on the properties of ZrSiO4 low pressure phase (zircon) has been addressPalabras claves:Crystal structure, DFT + U, electronic and magnetic properties, zirconAutores:A. Stashans, Krupskaya Rivera, Stashans A.Fuentes:rraaescopusQuantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3
ArticleAbstract: © 2016 World Scientific Publishing Company.Study of corundum-type chromium oxide (?-Cr2O3) crystal dPalabras claves:dft+uAutores:A. Stashans, S. JácomeFuentes:rraae