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International Journal of Modern Physics B(2)
Physica B: Condensed Matter(2)
Chemical Physics(1)
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Jiegou Huaxue(1)
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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:googlerraaescopusFundamental and excited states of F-type centres in MgSiO<inf>3</inf> perovskite
ArticleAbstract: Quantum-chemical modelling based on the HartreeFock methodology and a periodic supercell model is doPalabras claves:Crystal structure, Electronic properties, F centres, MgSiO 3, optical propertiesAutores:Lorena Piedra, Stashans A., Tamara Briceño-SarmientoFuentes:scopusEffects of vanadium impurity on TiO<inf>2</inf> properties
ArticleAbstract: Our present work is based on the density functional theory (DFT) studies of TiO2 crystals doped withPalabras claves:dft+u, Electronic properties, magnetism, Structure, TiO 2, V-dopingAutores:Jairo Escobar, Stashans A.Fuentes:scopusMicrostructure and optical properties of α - Fe<inf>2</inf> O<inf>3</inf> containing F-centres
ArticleAbstract: Effects produced in the hematite (α-Fe2O3) crystal due to the presence of F-centre are reported in tPalabras claves:Electronic properties, F-centre, Hartree-Fock method, hematite, optical properties, Structure, α-Fe O 2 3Autores:González S., Richard Rivera, Stashans A.Fuentes:scopusModelling of neutral vacancies in forsterite mineral
ArticleAbstract: Density functional theory and generalized gradient approximation have been employed to study Mg, SiPalabras claves:DFT, Electronic properties, Mg SiO forsterite 2 4, Microstructure, vacanciesAutores:Stashans A., Yetzabel FloresFuentes:scopusPeriodic 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 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-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