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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:rraaeDFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface
ArticleAbstract: Density functional theory has been used to pbkp_redict properties of hydrogen sulphide, H2S, adsorptPalabras claves:density functional theoryAutores:A. Stashans, F. MaldonadoFuentes:rraaeAb 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:googlerraaescopusAl-doped ZnO: Electronic, electrical and structural properties
ArticleAbstract: Changes in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al doping arePalabras claves:A. Electronic materials, A. Oxides, D. Defects, D. Electronic structure, D. MicrostructureAutores:A. Stashans, F. Maldonado, Frank Maldonado, Stashans A.Fuentes:googlerraaescopusQuantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials
ArticleAbstract: tructural and electronic properties of lead-zirconate-titanate (PZT) materials doped with a lanthanuPalabras claves:Hartree- Fock method, La-doping, PZT materials, Structure and electronic propertiesAutores:A. Stashans, F. Maldonado, Frank Maldonado, Stashans A.Fuentes:googlerraaescopusStructure, 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