Mostrando 10 resultados de: 19
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Proceedings of SPIE - The International Society for Optical Engineering(3)
Computational Materials Science(2)
Physica B: Condensed Matter(2)
Chinese Physics Letters(1)
International Journal of Quantum Chemistry(1)
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Ingeniería y operaciones afines(9)
Química física(7)
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Computational study of self-trapped hole polarons in tetragonal BaTiO<inf>3</inf>
ArticleAbstract: We have used a quantum-chemical method developed for crystal calculations to investigate self-trappePalabras claves:Autores:Henry P. Pinto, Stashans A.Fuentes:googlescopusDFT study of chromium-doped SnO<inf>2</inf> materials
ArticleAbstract: Density functional theory (DFT) and generalised gradient approximation have been employed to study ePalabras claves:Autores:Patricio Puchaicela, Richard Rivera, Stashans A.Fuentes:scopusDFT study of intrinsic and induced p-type conductivity of ZnO material
ArticleAbstract: Density functional theory and generalized gradient approximation including a Hubbard-like term was uPalabras claves:density functional theory, Electrical conductivity, N-type, Nitrogen doping, P-type, Zinc vacancy, ZnO materialAutores:Ing. Quím. Freddy Marcillo Rivadeneira, Luis Villamagua, Stashans A.Fuentes:googlescopusDefects in TiO<inf>2</inf> crystals
Conference ObjectAbstract: TiO2 crystals, anatase and rutile, have been studied using Density Functional Theory (DFT) and the GPalabras claves:Acceptor-type defect, impurity doping, Physical propertiesAutores:Richard Rivera, Stashans A.Fuentes:scopusFundamental 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:scopusElectronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory
ArticleAbstract: Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impuPalabras claves:Autores:A. Stashans, Krupskaya Rivera, Stashans A.Fuentes:rraaescopusEffect of interstitial hydrogen on structural and electronic properties of BaTiO<inf>3</inf>
ArticleAbstract: We investigate the geometry and electronic structure of an interstitial H atom in the BaTiO3 crystalPalabras claves:Autores:Johnny Chimborazo, Stashans A.Fuentes:scopusEffects of Nb impurity on orthorhombic PbZrO<inf>3</inf> crystals
ArticleAbstract: A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical metPalabras claves:Autores:Richard Rivera, Stashans A.Fuentes:scopusLarge hole polarons in Sc-doped TiO<inf>2</inf> crystals
ArticleAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:DFT + U, Hole polaron, Microstructure, Sc-doping, TiO 2Autores:Stashans A., Yessica BravoFuentes:scopusH atom in BaTiO<inf>3</inf> and CaTiO<inf>3</inf> crystals: Structure, electronic properties and diffusion
Conference ObjectAbstract: We investigate effects that an H impurity produces upon the geometry and the electronic structure inPalabras claves:BaTiO 3, CaTiO 3, H impurity, Hartree-Fock formalismAutores:Castillo M., Johnny Chimborazo, Stashans A., Velasco C.Fuentes:scopus