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A quantum-chemical approach to Ni and Fe codoping in SnO2
ArticleAbstract: © 2016 World Scientific Publishing Company Density functional theory and generalized gradient approxPalabras claves:CorreAutores:A. StashansFuentes:rraaeF-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:rraaeFe-doped SnO2: A Quantum-chemical Approach
ArticleAbstract: We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. DifPalabras claves:dft+u, impurity doping, magnetism, Microstructure, SnO2Autores:A. Stashans, L. Puchaicela HuacaFuentes:rraaeDoping of SnO2 with H atoms: An alternative way to attain n-type conductivity
ArticleAbstract: We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the resPalabras claves:DFT, H-doping, SnO2Autores:A. Stashans, L. Villamagua ConzaFuentes:rraaeEthanol adsorption on SrTiO3 surfaces
ArticleAbstract: Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUPalabras claves:AdsorptionAutores:A. Stashans, J Torres, R. ViteriFuentes: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 point defects in tin dioxide
Conference ObjectAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:., Electrical conductivity, Electronic properties, impurity doping, MicrostructureAutores:A. Stashans, Alexander Chamba, Ing. Quím. Freddy Marcillo Rivadeneira, L. Puchaicela Huaca, Patricio Puchaicela, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:rraaescopus