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Lecture Notes in Engineering and Computer Science(2)
Computational Condensed Matter(1)
Computational Materials Science(1)
IAENG Transactions on Engineering Sciences - Special Issue of the International MultiConference of Engineers and Computer Scientists, IMECS 2013 and World Congress on Engineering, WCE 2013(1)
Jiegou Huaxue(1)
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Química física(4)
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Codoping of Ni and Fe in tetragonal BaTiO<inf>3</inf>
ArticleAbstract: Density functional theory and generalized gradient approximation including a Hubbard-like term werePalabras claves:BaTiO 3, density of states, dft+u, Magnetic momentAutores:Frank Maldonado, Soraya Jácome, Stashans A.Fuentes:googlescopusFirst-principles calculations of chromium oxide containing impurities
Conference ObjectAbstract: First-principles calculations based on the Density Functional Theory (DFT) within the Generalized GrPalabras claves:Autores:A. Stashans, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:googlerraaescopusPeriodic DFT study of molecular crystals
Conference ObjectAbstract: Two molecular crystals have been studied using the first-principles density functional theory calculPalabras claves:DFT, Electronic properties, molecular crystals, StructureAutores:A. Stashans, Castillo P., D. Castillo Malla, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:rraaescopusLocal structure, magnetic and electronic properties of N-doped α-Cr<inf>2</inf>O<inf>3</inf> from the first-principles
ArticleAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:DFT, Electronic properties, Local structure, magnetism, N-doping, α-Cr O 2 3Autores:Soraya Jácome, Stashans A.Fuentes:scopusQuantum chemical study of defective chromium oxide
Conference ObjectAbstract: Through the use of first-principles calculations based on the Density Functional Theory (DFT) withinPalabras claves:DFT, impurity doping, MicrostructureAutores:A. Stashans, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:googlerraaescopusQuantum-chemical study of nitrogen and magnesium co-doping in α-Cr<inf>2</inf>O<inf>3</inf>
ArticleAbstract: Study of corundum-type chromium oxide (α-Cr2O3) crystal doped with the nitrogen and magnesium impuriPalabras claves:dft+u, magnetism, Microstructure, p-type conductivity, α-Cr O 2 3Autores:Soraya Jácome, Stashans A.Fuentes:scopusStructure, electronic properties and chemical bonding in bis(1H-imidazolium-ΚN<sup>3</sup>)silver(I) nitrate from periodic DFT computations
ArticleAbstract: Using the first-principles density functional theory calculations within the generalized gradient apPalabras claves:chemical bonding, Crystal structure, density functional theory, Electronic propertiesAutores:Soraya Jácome, Stashans A.Fuentes:scopus