Mostrando 5 resultados de: 5
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Subtipo de publicación
Article(5)
Publisher
Lecture Notes in Engineering and Computer Science(2)
Physica Scripta(2)
International Journal of Quantum Chemistry(1)
Área temáticas
Cristalografía(3)
Química física(2)
Química inorgánica(2)
Electricidad y electrónica(1)
Tecnología cerámica y afines(1)
Objetivos de Desarrollo Sostenible
ODS 12: Producción y consumo responsables(4)
ODS 7: Energía asequible y no contaminante(4)
ODS 9: Industria, innovación e infraestructura(4)
Año de Publicación
2017(5)
Origen
rraae(5)
Defects in TiO2 crystals
ArticleAbstract: TiO2 crystals, anatase and rutile, have been studied using Density Functional Theory (DFT) and the GPalabras claves:anatase structures, band gap reduction, crystalline lattice, Electrical conductivity, electronic and magnetic properties, generalized gradient approximations, impurity doping, tioAutores:A. Stashans, R. Rivera EscobarFuentes:rraaeEffects of Nb impurity on orthorhombic PbZrO3 crystals
ArticleAbstract: A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical metPalabras claves:fock method, hartree, Nb impurity, pbzro3Autores:A. Stashans, R. Rivera EscobarFuentes:rraaeH-doped PbTiO3: Structure and electronic properties
ArticleAbstract: The geometry and electronic properties of the interstitial H atom in the tetragonal PbTiO3 crystal hPalabras claves:Ferroelectric polarizationAutores:A. Stashans, R. Rivera EscobarFuentes:rraaeSnO2 Physical and Chemical Properties due to the impurity doping
ArticleAbstract: Abstract�First-principles calculations based on the Density Functional Theory (DFT) within the generPalabras claves:DFTAutores:A. Stashans, L. Puchaicela Huaca, R. Rivera EscobarFuentes:rraaePhysical and chemical properties of a Ga-doped ZnO crystal
ArticleAbstract: First-principles calculations based on density functional theory and strengthened by Hartree-Fock coPalabras claves:dft+u, Doping, GA, znoAutores:A. Stashans, K. Olivos, R. Rivera EscobarFuentes:rraae