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A quantum mechanical study of La-doped Pb(Zr,Ti)O-3
ArticleAbstract: Lanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical aPalabras claves:electronic and structural property, fock method, hartree, lanthanum, Morphotropic phase boundary, pztAutores:A. Stashans, F. MaldonadoFuentes:rraaeA quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals
ArticleAbstract: Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystPalabras claves:electronic structureAutores:A. Stashans, P. Medina, S SerranoFuentes:rraaeFundamental and excited states of F-type centres in MgSiO3 perovskite
ArticleAbstract: Quantum-chemical modelling based on the HartreeFock methodology and a periodic supercell model is doPalabras claves:Crystal structureAutores:A. Stashans, L. Piedra, T. BricenoFuentes:rraaeFirst-principles investigation of Fe-doped MgSiO 3-ilmenite
ArticleAbstract: First principles density functional theory and generalised gradient approximation (GGA) have been exPalabras claves:Electronic and optical propertiesAutores:A. Stashans, H. Pinto, K RiveraFuentes:rraaeStructure, 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:googlerraaescopus