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Ab initio calculation of chromium oxide containing Ti dopant
ArticleAbstract: First-principles computations based on the density functional theory within the generalised gradientPalabras claves:DFT + U method, Electrical conductivity, Electronic properties, magnetism, Structure, Ti-doping, α-Cr O 2 3Autores:A. Stashans, Corina Novillo, F. Maldonado, Frank Maldonado, M. Novillo, Stashans A.Fuentes:googlerraaescopusMicrostructure and optical properties of alpha - Fe2 O3 containing F-centres
ArticleAbstract: Effects produced in the hematite (alpha-Fe2O3) crystal due to the presence of F-centre are reportedPalabras claves:alpha, centre, Electronic properties, f, fe2o3, fock method, hartree, hematite, optical properties, StructureAutores:A. Stashans, R. Rivera Escobar, S. GonzalezFuentes:rraaePeriodic 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: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:rraaescopusStructure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method
ArticleAbstract: Using first-principles density functional theory calculations within the generalised gradient approxPalabras claves:Ca-doping, DFT method, Electronic properties, magnetism, Structure, α-Cr O 2 3Autores:A. Stashans, F. Maldonado, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:googlerraaescopusStructure, electronic properties and chemical bonding in bis(1H-imidazolium-KN3)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:A. Stashans, S JacomeFuentes:rraae