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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)
Área de conocimiento
Química teórica(2)
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:googlerraaescopusLocal 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: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